# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2386630'
loop_
_audit_author_name
_audit_author_address
'Somenath Garai'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
neerajkumarsah5@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 N2 O2'
_chemical_formula_sum            'C17 H16 N2 O2'
_chemical_formula_weight         280.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H16N2O2
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.6773(3)
_cell_length_b                   8.90513(11)
_cell_length_c                   16.45657(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.3758(12)
_cell_angle_gamma                90
_cell_volume                     2989.74(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.8890
_cell_measurement_theta_min      2.6870
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94335
_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            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.040
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_temperature      293
_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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -60.00  118
  2  ω    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -90.00  146
  3  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00   0.00  118
  4  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00  60.00  118
  5  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 150.00  118
  6  ω    104.00 177.00   0.50    0.64    --  104.00  94.00  88.00  146
  7  ω    102.00 170.00   0.50    0.64    --  104.00 111.00 120.00  136
  8  ω    102.00 170.00   0.50    0.64    --  104.00 111.00  90.00  136
  9  ω    102.00 170.00   0.50    0.64    --  104.00 111.00   0.00  136
 10  ω     80.00 172.00   0.50    0.64    --  104.00  68.00 120.00  184
 11  ω     87.00 171.00   0.50    0.64    --  104.00  42.00  30.00  168
 12  ω     90.00 172.00   0.50    0.64    --  104.00  33.00  60.00  164
 13  ω     90.00 172.00   0.50    0.64    --  104.00  33.00 -90.00  164
 14  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-150.00  192
 15  ω     18.00  82.00   0.50    0.20    --   40.83  65.00 -90.00  128
 16  ω     18.00 109.00   0.50    0.20    --   40.83  65.00 -60.00  182
 17  ω     36.00  83.00   0.50    0.64    --  104.00 -68.00-120.00   94
 18  ω     35.00 105.00   0.50    0.64    --  104.00 -77.00  30.00  140
 19  ω     35.00 105.00   0.50    0.64    --  104.00 -77.00 120.00  140
 20  ω     35.00 105.00   0.50    0.64    --  104.00 -77.00 150.00  140
 21  ω     36.00  83.00   0.50    0.64    --  104.00 -68.00  60.00   94
 22  ω     36.00  83.00   0.50    0.64    --  104.00 -68.00  30.00   94
 23  ω     36.00  68.00   0.50    0.64    --  104.00 -59.00  30.00   64
 24  ω     36.00  83.00   0.50    0.64    --  104.00 -68.00 -30.00   94
 25  ω     36.00  83.00   0.50    0.64    --  104.00 -68.00-150.00   94
 26  ω     36.00  68.00   0.50    0.64    --  104.00 -59.00-120.00   64
 27  ω     36.00  68.00   0.50    0.64    --  104.00 -59.00 -30.00   64
 28  ω     36.00  68.00   0.50    0.64    --  104.00 -59.00   0.00   64
 29  ω     36.00  68.00   0.50    0.64    --  104.00 -59.00 120.00   64
 30  ω     32.00 106.00   0.50    0.64    --  104.00 -93.00  30.00  148
 31  ω    -13.00  74.00   0.50    0.20    --   40.83 -94.00 -22.00  174
 32  ω     32.00 106.00   0.50    0.64    --  104.00 -93.00   0.00  148
 33  ω     32.00 106.00   0.50    0.64    --  104.00 -94.00 -22.00  148
 34  ω     41.00 100.00   0.50    0.20    --   40.83-138.00-180.00  118
 35  ω     18.00  78.00   0.50    0.20    --   40.83-104.00-150.00  120
 36  ω   -112.00 -22.00   0.50    0.20    --  -40.83 -21.00 120.00  180
 37  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  90.00  182
 38  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00   0.00  190
 39  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  30.00  182
 40  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 120.00  182
 41  ω    -81.00 -10.00   0.50    0.64    --  -82.50  94.00  88.00  142
 42  ω    -74.00  32.00   0.50    0.20    --  -40.83  94.00  88.00  212
 43  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 -60.00  190
 44  ω   -155.00 -82.00   0.50    0.64    --  -82.50 -94.00 -22.00  146
 45  ω    -47.00 -15.00   0.50    0.64    --  -82.50  42.00-120.00   64
 46  ω    -47.00 -15.00   0.50    0.64    --  -82.50  42.00 -60.00   64
 47  ω    -47.00 -15.00   0.50    0.64    --  -82.50  42.00 -30.00   64
 48  ω    -57.00 -16.00   0.50    0.64    --  -82.50  50.00  90.00   82
 49  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00  90.00  118
;
_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      -0.0173915000
_diffrn_orient_matrix_UB_12      0.1345332000
_diffrn_orient_matrix_UB_13      -0.0583427000
_diffrn_orient_matrix_UB_21      0.0590474000
_diffrn_orient_matrix_UB_22      0.0875188000
_diffrn_orient_matrix_UB_23      0.0461981000
_diffrn_orient_matrix_UB_31      0.0437467000
_diffrn_orient_matrix_UB_32      -0.0646123000
_diffrn_orient_matrix_UB_33      -0.0588417000
_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                2510
_reflns_number_total             2930
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.057
_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)+(0.0672P)²+0.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1285
_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
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C15(H15), C14(H14)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.40064(5) 0.47434(11) 0.49817(6) 0.0609(3) Uani 1 1 d . . . . .
O2 O 0.42208(6) 0.54333(14) 0.78411(7) 0.0747(4) Uani 1 1 d . . . . .
N1 N 0.44289(8) 0.28656(17) 0.43541(8) 0.0687(4) Uani 1 1 d . . . . .
C8 C 0.44220(6) 0.26768(14) 0.58185(8) 0.0467(3) Uani 1 1 d . . . . .
N2 N 0.49980(8) 0.01310(16) 0.59849(9) 0.0779(5) Uani 1 1 d . . . . .
C7 C 0.41847(6) 0.33025(14) 0.65730(7) 0.0455(3) Uani 1 1 d . . . . .
H7 H 0.454305 0.321155 0.703985 0.055 Uiso 1 1 calc R U . . .
C9 C 0.43021(7) 0.33591(15) 0.50762(8) 0.0503(3) Uani 1 1 d . . . . .
C5 C 0.40416(6) 0.49480(14) 0.64291(8) 0.0491(3) Uani 1 1 d . . . . .
C11 C 0.35973(7) 0.24280(15) 0.67828(9) 0.0523(4) Uani 1 1 d . . . . .
C6 C 0.39421(7) 0.55489(15) 0.56786(9) 0.0535(4) Uani 1 1 d . . . . .
C10 C 0.47394(7) 0.12705(16) 0.58925(8) 0.0533(4) Uani 1 1 d . . . . .
C4 C 0.40741(8) 0.59395(17) 0.71457(10) 0.0605(4) Uani 1 1 d . . . . .
C12 C 0.36077(8) 0.18288(17) 0.75586(10) 0.0627(4) Uani 1 1 d . . . . .
H12 H 0.397035 0.200386 0.796186 0.075 Uiso 1 1 calc R U . . .
C16 C 0.30493(8) 0.21690(19) 0.61966(12) 0.0727(5) Uani 1 1 d . . . . .
H16 H 0.302728 0.256163 0.566917 0.087 Uiso 1 1 calc R U . . .
C1 C 0.37515(10) 0.71276(17) 0.54689(11) 0.0712(5) Uani 1 1 d . . . . .
H1C H 0.340553 0.714363 0.499394 0.085 Uiso 1 1 calc R U . . .
H1D H 0.412493 0.766810 0.532717 0.085 Uiso 1 1 calc R U . . .
C13 C 0.30902(10) 0.09670(18) 0.77568(13) 0.0774(5) Uani 1 1 d . . . . .
C3 C 0.39608(12) 0.75859(19) 0.69879(13) 0.0875(6) Uani 1 1 d . . . . .
H3A H 0.437901 0.807458 0.698013 0.105 Uiso 1 1 calc R U . . .
H3B H 0.377028 0.801685 0.743596 0.105 Uiso 1 1 calc R U . . .
C15 C 0.25315(9) 0.1324(2) 0.63932(17) 0.0936(7) Uani 1 1 d . . . . .
H15 H 0.216235 0.116498 0.599750 0.112 Uiso 1 1 calc R U . . .
C14 C 0.25594(10) 0.0725(2) 0.71612(18) 0.0927(7) Uani 1 1 d . . . . .
H14 H 0.221248 0.014558 0.728013 0.111 Uiso 1 1 calc R U . . .
C2 C 0.35157(11) 0.78956(19) 0.61884(14) 0.0903(7) Uani 1 1 d . . . . .
H2A H 0.349406 0.897037 0.609193 0.108 Uiso 1 1 calc R U . . .
H2B H 0.307730 0.754696 0.622684 0.108 Uiso 1 1 calc R U . . .
C17 C 0.31365(15) 0.0282(3) 0.86048(17) 0.1139(9) Uani 1 1 d . . . . .
H17A H 0.358456 0.029587 0.887469 0.171 Uiso 1 1 calc R U . . .
H17B H 0.298207 -0.073543 0.855600 0.171 Uiso 1 1 calc R U . . .
H17C H 0.287236 0.085192 0.892234 0.171 Uiso 1 1 calc R U . . .
H1A H 0.4581(9) 0.196(2) 0.4306(11) 0.075(5) Uiso 1 1 d . . . . .
H1B H 0.4364(9) 0.346(2) 0.3917(12) 0.076(5) Uiso 1 1 d . . . . .


_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 C9 1.3736(16) . ?
O1 C6 1.3773(16) . ?
O2 C4 1.221(2) . ?
N1 C9 1.3324(18) . ?
N1 H1A 0.87(2) . ?
N1 H1B 0.89(2) . ?
C8 C7 1.5138(17) . ?
C8 C9 1.3506(18) . ?
C8 C10 1.4099(18) . ?
N2 C10 1.1455(18) . ?
C7 H7 0.9800 . ?
C7 C5 1.5060(18) . ?
C7 C11 1.5290(19) . ?
C5 C6 1.331(2) . ?
C5 C4 1.4659(19) . ?
C11 C12 1.381(2) . ?
C11 C16 1.383(2) . ?
C6 C1 1.485(2) . ?
C4 C3 1.501(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.389(3) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.515(3) . ?
C13 C14 1.364(3) . ?
C13 C17 1.512(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.503(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.364(3) . ?
C14 H14 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C9 O1 C6 118.34(10) . . ?
C9 N1 H1A 120.7(12) . . ?
C9 N1 H1B 120.0(12) . . ?
H1A N1 H1B 119.3(17) . . ?
C9 C8 C7 122.68(11) . . ?
C9 C8 C10 119.48(11) . . ?
C10 C8 C7 117.68(11) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C11 111.93(11) . . ?
C5 C7 C8 108.11(10) . . ?
C5 C7 H7 107.9 . . ?
C5 C7 C11 112.84(10) . . ?
C11 C7 H7 107.9 . . ?
N1 C9 O1 110.10(12) . . ?
N1 C9 C8 128.64(13) . . ?
C8 C9 O1 121.26(12) . . ?
C6 C5 C7 122.26(12) . . ?
C6 C5 C4 118.96(13) . . ?
C4 C5 C7 118.52(12) . . ?
C12 C11 C7 120.82(13) . . ?
C12 C11 C16 117.93(15) . . ?
C16 C11 C7 121.21(14) . . ?
O1 C6 C1 110.95(12) . . ?
C5 C6 O1 122.82(12) . . ?
C5 C6 C1 126.23(13) . . ?
N2 C10 C8 177.35(14) . . ?
O2 C4 C5 120.22(14) . . ?
O2 C4 C3 122.05(15) . . ?
C5 C4 C3 117.64(15) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.05(17) . . ?
C13 C12 H12 119.0 . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.19(19) . . ?
C15 C16 H16 119.9 . . ?
C6 C1 H1C 109.5 . . ?
C6 C1 H1D 109.5 . . ?
C6 C1 C2 110.66(14) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C12 C13 C17 120.1(2) . . ?
C14 C13 C12 118.42(19) . . ?
C14 C13 C17 121.48(19) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C4 C3 C2 112.75(15) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.76(18) . . ?
C15 C14 H14 119.6 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 C1 111.84(16) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C6 C1 C2 165.66(15) . . . . ?
O2 C4 C3 C2 -154.55(17) . . . . ?
C8 C7 C5 C6 19.54(17) . . . . ?
C8 C7 C5 C4 -154.63(12) . . . . ?
C8 C7 C11 C12 125.85(13) . . . . ?
C8 C7 C11 C16 -51.96(17) . . . . ?
C7 C8 C9 O1 6.1(2) . . . . ?
C7 C8 C9 N1 -173.27(15) . . . . ?
C7 C5 C6 O1 -4.6(2) . . . . ?
C7 C5 C6 C1 175.30(14) . . . . ?
C7 C5 C4 O2 0.7(2) . . . . ?
C7 C5 C4 C3 177.19(15) . . . . ?
C7 C11 C12 C13 -177.05(13) . . . . ?
C7 C11 C16 C15 177.61(15) . . . . ?
C9 O1 C6 C5 -12.6(2) . . . . ?
C9 O1 C6 C1 167.45(13) . . . . ?
C9 C8 C7 C5 -20.32(18) . . . . ?
C9 C8 C7 C11 104.56(15) . . . . ?
C5 C7 C11 C12 -111.94(14) . . . . ?
C5 C7 C11 C16 70.26(16) . . . . ?
C5 C6 C1 C2 -14.3(2) . . . . ?
C5 C4 C3 C2 29.0(2) . . . . ?
C11 C7 C5 C6 -104.79(15) . . . . ?
C11 C7 C5 C4 81.03(15) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C11 C12 C13 C17 177.51(17) . . . . ?
C11 C16 C15 C14 -0.8(3) . . . . ?
C6 O1 C9 N1 -168.83(13) . . . . ?
C6 O1 C9 C8 11.7(2) . . . . ?
C6 C5 C4 O2 -173.67(14) . . . . ?
C6 C5 C4 C3 2.8(2) . . . . ?
C6 C1 C2 C3 45.4(2) . . . . ?
C10 C8 C7 C5 164.29(12) . . . . ?
C10 C8 C7 C11 -70.84(15) . . . . ?
C10 C8 C9 O1 -178.64(13) . . . . ?
C10 C8 C9 N1 2.0(2) . . . . ?
C4 C5 C6 O1 169.54(13) . . . . ?
C4 C5 C6 C1 -10.5(2) . . . . ?
C4 C3 C2 C1 -53.4(2) . . . . ?
C12 C11 C16 C15 -0.3(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C16 C11 C12 C13 0.8(2) . . . . ?
C16 C15 C14 C13 1.3(3) . . . . ?
C17 C13 C14 C15 -178.5(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 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.888
####################################################################### 
# 
# 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_4j
_database_code_depnum_ccdc_archive 'CCDC 2386631'
loop_
_audit_author_name
_audit_author_address
'Somenath Garai'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H30 O5'
_chemical_formula_sum            'C25 H30 O5'
_chemical_formula_weight         410.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O H'
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'
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                   20.5603(3)
_cell_length_b                   10.1414(2)
_cell_length_c                   21.5355(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4490.37(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9760
_cell_measurement_theta_min      3.0160
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36657
_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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         4.106
_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 1.000
_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    -24.00  35.00   0.50    0.58    --  -40.83  11.00-160.00  118
  2  ω   -109.00 -55.00   0.50    0.58    --  -40.83-151.00 138.00  108
  3  ω   -117.00  -4.00   0.50    0.58    --  -40.83 -11.00  26.00  226
  4  ω    -35.00  24.00   0.50    0.58    --   40.83 -11.00  26.00  118
  5  ω     47.00 109.00   0.50    0.58    --   40.83-151.00 138.00  124
  6  ω     31.00  87.00   0.50    0.58    --   40.83-121.00-150.00  112
  7  ω   -158.00 -46.00   0.50    2.34    --  -82.50 -11.00  26.00  224
  8  ω    -85.00 -18.00   0.50    2.34    --  -82.50 123.00  21.00  134
  9  ω   -146.00 -75.00   0.50    2.34    --  -82.50-121.00-150.00  142
 10  ω     52.00 128.00   0.50    2.34    --  104.00-153.00  49.00  152
 11  ω    147.00 174.00   0.50    2.34    --  104.00  11.00-160.00   54
 12  ω     41.00  76.00   0.50    2.34    --  104.00-121.00-150.00   70
 13  ω     85.00 123.00   0.50    2.34    --  104.00  11.00-160.00   76
 14  ω     82.00 108.00   0.50    2.34    --  104.00-123.00 -59.00   52
 15  ω     70.00  96.00   0.50    2.34    --  104.00-151.00 138.00   52
 16  ω    -37.00  19.00   0.50    0.58    --  -40.83  32.00-120.00  112
 17  ω    -36.00  25.00   0.50    0.58    --  -40.83  32.00 -30.00  122
 18  ω    -99.00 -56.00   0.50    0.58    --  -40.83 151.00-176.00   86
 19  ω    -81.00 -53.00   0.50    0.58    --  -40.83-153.00  49.00   56
 20  ω     17.00  42.00   0.50    0.58    --   40.83  81.00 141.31   50
 21  ω      9.00  35.00   0.50    0.58    --   40.83  94.00-136.07   52
 22  ω     53.00  78.00   0.50    0.58    --   40.83  11.00-160.00   50
 23  ω    -18.00  24.00   0.50    0.58    --   40.83 -11.00 150.00   84
 24  ω     54.00  95.00   0.50    2.34    --  104.00-133.00 150.00   82
 25  ω     38.00  97.00   0.50    2.34    --  104.00-111.00-150.00  118
 26  ω     51.00  82.00   0.50    2.34    --  104.00 -68.00-180.00   62
 27  ω     43.00  71.00   0.50    2.34    --  104.00-133.00   0.00   56
 28  ω     36.00  61.00   0.50    2.34    --  104.00 -59.00  90.00   50
 29  ω     38.00 108.00   0.50    2.34    --  104.00-111.00 -60.00  140
 30  ω     39.00  64.00   0.50    2.34    --  104.00-133.00  60.00   50
 31  ω     36.00  61.00   0.50    2.34    --  104.00 -68.00 -90.00   50
 32  ω    106.00 157.00   0.50    2.34    --  104.00  33.00  60.00  102
 33  ω     77.00 110.00   0.50    2.34    --  104.00-133.00  60.00   66
 34  ω     92.00 171.00   0.50    2.34    --  104.00  50.00   0.00  158
 35  ω     36.00  68.00   0.50    2.34    --  104.00 -59.00  60.00   64
;
_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      0.0043231000
_diffrn_orient_matrix_UB_12      -0.0503017000
_diffrn_orient_matrix_UB_13      0.0673980000
_diffrn_orient_matrix_UB_21      -0.0102280000
_diffrn_orient_matrix_UB_22      -0.1424083000
_diffrn_orient_matrix_UB_23      -0.0229615000
_diffrn_orient_matrix_UB_31      0.0740570000
_diffrn_orient_matrix_UB_32      -0.0167129000
_diffrn_orient_matrix_UB_33      -0.0071203000
_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                3631
_reflns_number_total             4409
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00054(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   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.102
_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)+(0.1077P)²+0.4599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1832
_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
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C22(H22a,H22b), C15(H15a,H15b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C1(H1a,H1b,H1c), C14(H14a,H14b,H14c), C21(H21a,H21b,
 H21c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O5 O 0.48114(6) 0.24765(13) 0.57810(6) 0.0649(4) Uani 1 1 d . . . . .
O4 O 0.52139(7) 0.31108(13) 0.70408(6) 0.0674(4) Uani 1 1 d . . . . .
O3 O 0.70265(6) 0.36283(16) 0.57938(8) 0.0803(4) Uani 1 1 d . . . . .
O2 O 0.71171(7) 0.66929(15) 0.76728(7) 0.0801(4) Uani 1 1 d . . . . .
O1 O 0.51258(8) 0.70618(15) 0.59807(7) 0.0806(4) Uani 1 1 d . . . . .
C6 C 0.59593(7) 0.47293(15) 0.67325(7) 0.0490(4) Uani 1 1 d . . . . .
C7 C 0.64426(8) 0.56355(16) 0.68784(8) 0.0531(4) Uani 1 1 d . . . . .
H7 H 0.663089 0.613336 0.656345 0.064 Uiso 1 1 calc R U . . .
C9 C 0.50300(8) 0.47560(17) 0.59507(7) 0.0542(4) Uani 1 1 d . . . . .
C5 C 0.56798(8) 0.39956(16) 0.72110(7) 0.0527(4) Uani 1 1 d . . . . .
C8 C 0.57482(8) 0.45242(17) 0.60579(7) 0.0533(4) Uani 1 1 d . . . . .
H8 H 0.598831 0.515628 0.580112 0.064 Uiso 1 1 calc R U . . .
C17 C 0.59172(8) 0.31520(18) 0.58318(7) 0.0549(4) Uani 1 1 d . . . . .
C2 C 0.66488(8) 0.58098(17) 0.74864(8) 0.0577(4) Uani 1 1 d . . . . .
C18 C 0.54608(8) 0.22362(19) 0.57244(8) 0.0579(4) Uani 1 1 d . . . . .
C23 C 0.65977(8) 0.2814(2) 0.57182(8) 0.0602(4) Uani 1 1 d . . . . .
C10 C 0.46134(9) 0.37601(19) 0.58491(8) 0.0590(4) Uani 1 1 d . . . . .
C16 C 0.47696(10) 0.6100(2) 0.59435(7) 0.0617(5) Uani 1 1 d . . . . .
C4 C 0.58833(9) 0.41783(18) 0.78225(8) 0.0605(4) Uani 1 1 d . . . . .
H4 H 0.569473 0.369124 0.814105 0.073 Uiso 1 1 calc R U . . .
C3 C 0.63651(9) 0.50830(18) 0.79541(8) 0.0640(5) Uani 1 1 d . . . . .
H3 H 0.649956 0.520356 0.836246 0.077 Uiso 1 1 calc R U . . .
C19 C 0.55817(9) 0.0864(2) 0.55096(10) 0.0704(5) Uani 1 1 d . . . . .
H19A H 0.551368 0.082187 0.506432 0.085 Uiso 1 1 calc R U . . .
H19B H 0.526829 0.028117 0.570445 0.085 Uiso 1 1 calc R U . . .
C22 C 0.67499(9) 0.1453(2) 0.54735(9) 0.0683(5) Uani 1 1 d . . . . .
H22A H 0.717868 0.120188 0.561916 0.082 Uiso 1 1 calc R U . . .
H22B H 0.676781 0.149602 0.502380 0.082 Uiso 1 1 calc R U . . .
C15 C 0.40464(11) 0.6263(2) 0.58669(9) 0.0720(5) Uani 1 1 d . . . . .
H15A H 0.395504 0.640217 0.542985 0.086 Uiso 1 1 calc R U . . .
H15B H 0.391432 0.705371 0.608663 0.086 Uiso 1 1 calc R U . . .
C20 C 0.62688(9) 0.0373(2) 0.56577(10) 0.0690(5) Uani 1 1 d . . . . .
C11 C 0.38958(9) 0.3865(2) 0.57919(10) 0.0715(5) Uani 1 1 d . . . . .
H11A H 0.369623 0.310290 0.598598 0.086 Uiso 1 1 calc R U . . .
H11B H 0.377831 0.385900 0.535572 0.086 Uiso 1 1 calc R U . . .
C12 C 0.36281(9) 0.5121(2) 0.60943(9) 0.0678(5) Uani 1 1 d . . . . .
C13 C 0.36598(12) 0.5013(3) 0.68004(10) 0.0858(7) Uani 1 1 d . . . . .
H13A H 0.410084 0.485440 0.692607 0.129 Uiso 1 1 calc R U . . .
H13B H 0.338971 0.429712 0.693621 0.129 Uiso 1 1 calc R U . . .
H13C H 0.350871 0.582075 0.698304 0.129 Uiso 1 1 calc R U . . .
C1 C 0.74382(11) 0.7434(2) 0.72136(12) 0.0837(6) Uani 1 1 d . . . . .
H1A H 0.764496 0.684784 0.692444 0.126 Uiso 1 1 calc R U . . .
H1B H 0.776060 0.798492 0.740505 0.126 Uiso 1 1 calc R U . . .
H1C H 0.712844 0.797412 0.699807 0.126 Uiso 1 1 calc R U . . .
C14 C 0.29171(11) 0.5316(3) 0.58937(13) 0.0939(7) Uani 1 1 d . . . . .
H14A H 0.275182 0.611708 0.607169 0.141 Uiso 1 1 calc R U . . .
H14B H 0.266086 0.458428 0.603505 0.141 Uiso 1 1 calc R U . . .
H14C H 0.289463 0.536988 0.544918 0.141 Uiso 1 1 calc R U . . .
C21 C 0.63289(13) 0.0078(3) 0.63462(13) 0.0944(7) Uani 1 1 d . . . . .
H21A H 0.619775 0.083691 0.658112 0.142 Uiso 1 1 calc R U . . .
H21B H 0.677252 -0.013533 0.644270 0.142 Uiso 1 1 calc R U . . .
H21C H 0.605461 -0.065578 0.645029 0.142 Uiso 1 1 calc R U . . .
C24 C 0.63962(12) -0.0887(2) 0.52793(15) 0.0988(8) Uani 1 1 d . . . . .
H24A H 0.607758 -0.154220 0.538483 0.148 Uiso 1 1 calc R U . . .
H24B H 0.682284 -0.121656 0.537288 0.148 Uiso 1 1 calc R U . . .
H24C H 0.636754 -0.069015 0.484420 0.148 Uiso 1 1 calc R U . . .
C25 C 0.49039(13) 0.2363(3) 0.75047(11) 0.0910(7) Uani 1 1 d . . . . .
H25A H 0.456895 0.183228 0.732019 0.137 Uiso 1 1 calc R U . . .
H25B H 0.471451 0.294414 0.780645 0.137 Uiso 1 1 calc R U . . .
H25C H 0.521675 0.180164 0.770386 0.137 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
O5 C18 1.363(2) . ?
O5 C10 1.372(2) . ?
O4 C5 1.363(2) . ?
O4 C25 1.407(2) . ?
O3 C23 1.219(2) . ?
O2 C2 1.375(2) . ?
O2 C1 1.406(3) . ?
O1 C16 1.222(2) . ?
C6 C7 1.389(2) . ?
C6 C5 1.395(2) . ?
C6 C8 1.530(2) . ?
C7 H7 0.9300 . ?
C7 C2 1.388(2) . ?
C9 C8 1.513(2) . ?
C9 C10 1.342(2) . ?
C9 C16 1.465(3) . ?
C5 C4 1.394(2) . ?
C8 H8 0.9800 . ?
C8 C17 1.515(2) . ?
C17 C18 1.340(2) . ?
C17 C23 1.461(2) . ?
C2 C3 1.378(3) . ?
C18 C19 1.487(3) . ?
C23 C22 1.509(3) . ?
C10 C11 1.484(3) . ?
C16 C15 1.505(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(3) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.531(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C20 1.528(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C12 1.523(3) . ?
C20 C21 1.518(3) . ?
C20 C24 1.539(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.533(3) . ?
C12 C13 1.526(3) . ?
C12 C14 1.537(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
C18 O5 C10 118.03(14) . . ?
C5 O4 C25 118.84(15) . . ?
C2 O2 C1 118.13(16) . . ?
C7 C6 C5 118.70(14) . . ?
C7 C6 C8 120.49(13) . . ?
C5 C6 C8 120.80(14) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 C6 121.08(15) . . ?
C2 C7 H7 119.5 . . ?
C10 C9 C8 122.06(16) . . ?
C10 C9 C16 117.74(16) . . ?
C16 C9 C8 120.19(15) . . ?
O4 C5 C6 116.23(14) . . ?
O4 C5 C4 123.55(15) . . ?
C4 C5 C6 120.22(15) . . ?
C6 C8 H8 107.7 . . ?
C9 C8 C6 113.61(13) . . ?
C9 C8 H8 107.7 . . ?
C9 C8 C17 108.52(13) . . ?
C17 C8 C6 111.40(14) . . ?
C17 C8 H8 107.7 . . ?
C18 C17 C8 122.10(16) . . ?
C18 C17 C23 118.60(17) . . ?
C23 C17 C8 119.29(14) . . ?
O2 C2 C7 124.93(17) . . ?
O2 C2 C3 115.57(15) . . ?
C3 C2 C7 119.49(16) . . ?
O5 C18 C19 111.03(14) . . ?
C17 C18 O5 123.14(17) . . ?
C17 C18 C19 125.80(16) . . ?
O3 C23 C17 120.72(18) . . ?
O3 C23 C22 121.07(16) . . ?
C17 C23 C22 118.14(15) . . ?
O5 C10 C11 110.75(15) . . ?
C9 C10 O5 122.83(16) . . ?
C9 C10 C11 126.42(18) . . ?
O1 C16 C9 121.53(17) . . ?
O1 C16 C15 120.79(19) . . ?
C9 C16 C15 117.65(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.86(16) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 120.64(16) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C18 C19 C20 113.17(15) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C23 C22 C20 115.47(15) . . ?
H22A C22 H22B 107.5 . . ?
C20 C22 H22A 108.4 . . ?
C20 C22 H22B 108.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C16 C15 C12 116.06(17) . . ?
H15A C15 H15B 107.4 . . ?
C12 C15 H15A 108.3 . . ?
C12 C15 H15B 108.3 . . ?
C19 C20 C24 108.46(16) . . ?
C22 C20 C19 108.06(17) . . ?
C22 C20 C24 110.36(18) . . ?
C21 C20 C19 110.06(18) . . ?
C21 C20 C22 110.04(17) . . ?
C21 C20 C24 109.8(2) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.42(16) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C15 C12 C11 107.00(16) . . ?
C15 C12 C13 110.55(18) . . ?
C15 C12 C14 110.41(19) . . ?
C11 C12 C14 109.21(18) . . ?
C13 C12 C11 110.39(19) . . ?
C13 C12 C14 109.26(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 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
O5 C18 C19 C20 -159.19(17) . . . . ?
O5 C10 C11 C12 158.71(16) . . . . ?
O4 C5 C4 C3 179.08(17) . . . . ?
O3 C23 C22 C20 154.35(19) . . . . ?
O2 C2 C3 C4 179.18(17) . . . . ?
O1 C16 C15 C12 -154.89(17) . . . . ?
C6 C7 C2 O2 -179.17(16) . . . . ?
C6 C7 C2 C3 -0.7(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C6 C8 C17 C18 109.46(18) . . . . ?
C6 C8 C17 C23 -71.38(18) . . . . ?
C7 C6 C5 O4 -179.25(15) . . . . ?
C7 C6 C5 C4 0.2(2) . . . . ?
C7 C6 C8 C9 -122.69(16) . . . . ?
C7 C6 C8 C17 114.38(17) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C9 C8 C17 C18 -16.3(2) . . . . ?
C9 C8 C17 C23 162.81(14) . . . . ?
C9 C10 C11 C12 -21.6(3) . . . . ?
C9 C16 C15 C12 27.1(2) . . . . ?
C5 C6 C7 C2 0.3(2) . . . . ?
C5 C6 C8 C9 58.5(2) . . . . ?
C5 C6 C8 C17 -64.46(19) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C8 C6 C7 C2 -178.53(15) . . . . ?
C8 C6 C5 O4 -0.4(2) . . . . ?
C8 C6 C5 C4 179.05(15) . . . . ?
C8 C9 C10 O5 -5.8(3) . . . . ?
C8 C9 C10 C11 174.47(17) . . . . ?
C8 C9 C16 O1 5.0(2) . . . . ?
C8 C9 C16 C15 -176.98(15) . . . . ?
C8 C17 C18 O5 3.1(3) . . . . ?
C8 C17 C18 C19 -179.26(17) . . . . ?
C8 C17 C23 O3 -1.2(3) . . . . ?
C8 C17 C23 C22 -178.07(15) . . . . ?
C17 C18 C19 C20 22.9(3) . . . . ?
C17 C23 C22 C20 -28.8(2) . . . . ?
C18 O5 C10 C9 -9.8(2) . . . . ?
C18 O5 C10 C11 169.96(16) . . . . ?
C18 C17 C23 O3 178.00(18) . . . . ?
C18 C17 C23 C22 1.1(2) . . . . ?
C18 C19 C20 C22 -46.3(2) . . . . ?
C18 C19 C20 C21 73.9(2) . . . . ?
C18 C19 C20 C24 -166.0(2) . . . . ?
C23 C17 C18 O5 -176.07(15) . . . . ?
C23 C17 C18 C19 1.6(3) . . . . ?
C23 C22 C20 C19 50.3(2) . . . . ?
C23 C22 C20 C21 -69.9(2) . . . . ?
C23 C22 C20 C24 168.70(19) . . . . ?
C10 O5 C18 C17 11.2(3) . . . . ?
C10 O5 C18 C19 -166.77(16) . . . . ?
C10 C9 C8 C6 -106.87(18) . . . . ?
C10 C9 C8 C17 17.6(2) . . . . ?
C10 C9 C16 O1 -173.85(17) . . . . ?
C10 C9 C16 C15 4.1(2) . . . . ?
C10 C11 C12 C15 48.0(2) . . . . ?
C10 C11 C12 C13 -72.3(2) . . . . ?
C10 C11 C12 C14 167.53(19) . . . . ?
C16 C9 C8 C6 74.31(19) . . . . ?
C16 C9 C8 C17 -161.19(14) . . . . ?
C16 C9 C10 O5 173.04(15) . . . . ?
C16 C9 C10 C11 -6.7(3) . . . . ?
C16 C15 C12 C11 -52.1(2) . . . . ?
C16 C15 C12 C13 68.1(2) . . . . ?
C16 C15 C12 C14 -170.86(18) . . . . ?
C1 O2 C2 C7 -3.4(3) . . . . ?
C1 O2 C2 C3 178.06(18) . . . . ?
C25 O4 C5 C6 -178.59(19) . . . . ?
C25 O4 C5 C4 2.0(3) . . . . ?

_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 2.116
_oxdiff_exptl_absorpt_empirical_full_min 0.324
