# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_dbr63
_database_code_depnum_ccdc_archive 'CCDC 2386997'
loop_
_audit_author_name
_audit_author_address
'Raghavaiah Pallepogu'
;Central University of Karnataka
India
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H32 O4'
_chemical_formula_sum            'C20 H32 O4'
_chemical_formula_weight         336.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   5.16170(10)
_cell_length_b                   9.9928(3)
_cell_length_c                   19.9937(5)
_cell_angle_alpha                86.035(2)
_cell_angle_beta                 83.345(2)
_cell_angle_gamma                80.582(2)
_cell_volume                     1009.19(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      24.9870
_cell_measurement_theta_min      2.0670
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24036
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.041
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  90.00   0.50   16.00    --   16.22  30.00 -30.00  200
  2  ω     -8.00  86.00   0.50   16.00    --   16.22  45.00  30.00  188
  3  ω    -10.00  90.00   0.50   16.00    --   16.22  30.00  30.00  200
  4  ω    -11.00  86.00   0.50   16.00    --   16.22  61.00  30.00  194
  5  ω      9.00  70.00   0.50   16.00    --   16.22-124.00  98.00  122
  6  ω    -37.00  22.00   0.50   16.00    --  -14.97 -94.00   0.00  118
  7  ω     21.00  86.00   0.50   16.00    --   16.22-147.00 -67.00  130
  8  ω    -41.00  59.00   0.50   16.00    --  -14.97  30.00-120.00  200
  9  ω    -37.00  22.00   0.50   16.00    --  -14.97 -94.00-180.00  118
 10  ω    -54.00  41.00   0.50   16.00    --   16.22 -45.00-150.00  190
 11  ω    -37.00  22.00   0.50   16.00    --  -14.97 -94.00 -90.00  118
 12  ω    -39.00  55.00   0.50   16.00    --  -14.97  45.00   0.00  188
 13  ω    -37.00  22.00   0.50   16.00    --  -14.97 -94.00  60.00  118
 14  ω    -54.00  41.00   0.50   16.00    --   16.22 -45.00  60.00  190
 15  ω    -46.00  58.00   0.50   16.00    --  -14.97  77.00 150.00  208
 16  ω    -54.00  41.00   0.50   16.00    --   16.22 -45.00  30.00  190
 17  ω    -69.00 -10.00   0.50   16.00    --  -14.97 125.00 120.00  118
 18  ω    -69.00  -9.00   0.50   16.00    --  -14.97 124.00 177.00  120
 19  ω    -89.00  10.00   0.50   16.00    --  -14.97 -30.00  60.00  198
 20  ω    -85.00  10.00   0.50   16.00    --  -14.97 -45.00 150.00  190
 21  ω    -82.00 -22.00   0.50   16.00    --  -14.97 147.00 -16.00  120
 22  ω    -69.00 -12.00   0.50   16.00    --  -14.97 125.00 -60.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0131463000
_diffrn_orient_matrix_UB_12      -0.0534151000
_diffrn_orient_matrix_UB_13      0.0252454000
_diffrn_orient_matrix_UB_21      0.0269381000
_diffrn_orient_matrix_UB_22      -0.0482503000
_diffrn_orient_matrix_UB_23      -0.0252969000
_diffrn_orient_matrix_UB_31      0.1368425000
_diffrn_orient_matrix_UB_32      0.0030469000
_diffrn_orient_matrix_UB_33      -0.0013357000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2116
_reflns_number_total             4247
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.034
_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)+(0.1347P)²+0.0229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2476
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
O4 O -0.2893(2) 0.58992(13) -0.03321(8) 0.0869(5) Uani 1 1 d . . . . .
O1 O 0.3113(2) 0.88625(13) -0.00692(9) 0.0903(5) Uani 1 1 d . . . . .
O3 O -0.4012(3) 0.55744(17) 0.09953(11) 0.0979(6) Uani 1 1 d . . . . .
O2 O 0.1838(3) 0.85974(16) 0.12175(9) 0.1079(6) Uani 1 1 d . . . . .
C18 C -0.1740(3) 0.65360(17) 0.00181(12) 0.0737(6) Uani 1 1 d . . . . .
C16 C 0.1338(3) 0.80472(18) 0.01271(13) 0.0787(6) Uani 1 1 d . . . . .
C17 C 0.0146(3) 0.73780(18) -0.02816(12) 0.0762(6) Uani 1 1 d . . . . .
H17 H 0.053276 0.745844 -0.074720 0.091 Uiso 1 1 calc R . . . .
C19 C -0.2280(3) 0.64040(18) 0.07528(12) 0.0788(6) Uani 1 1 d . . . . .
C15 C 0.0754(4) 0.7944(2) 0.08755(13) 0.0832(7) Uani 1 1 d . . . . .
C14 C -0.1148(4) 0.7074(2) 0.11787(13) 0.0844(7) Uani 1 1 d . . . . .
C20 C 0.3858(4) 0.9043(2) -0.07753(14) 0.0985(8) Uani 1 1 d . . . . .
H20A H 0.231216 0.936265 -0.100046 0.148 Uiso 1 1 calc GR . . . .
H20B H 0.471643 0.819181 -0.094860 0.148 Uiso 1 1 calc GR . . . .
H20C H 0.504771 0.969592 -0.085194 0.148 Uiso 1 1 calc GR . . . .
C1 C -0.1617(5) 0.6918(3) 0.19243(15) 0.1117(9) Uani 1 1 d . . . . .
H1A H -0.335300 0.666691 0.204849 0.134 Uiso 1 1 calc R . . . .
H1B H -0.160369 0.778440 0.211372 0.134 Uiso 1 1 calc R . . . .
C2 C 0.0430(6) 0.5856(3) 0.22267(15) 0.1188(9) Uani 1 1 d . . . . .
H2A H 0.040069 0.499820 0.203015 0.143 Uiso 1 1 calc R . . . .
H2B H 0.215583 0.610929 0.208904 0.143 Uiso 1 1 calc R . . . .
C3 C 0.0157(6) 0.5627(4) 0.29703(16) 0.1320(11) Uani 1 1 d . . . . .
H3A H -0.153442 0.533287 0.310785 0.158 Uiso 1 1 calc R . . . .
H3B H 0.011772 0.648908 0.316894 0.158 Uiso 1 1 calc R . . . .
C4 C 0.2260(7) 0.4613(4) 0.32588(18) 0.1402(11) Uani 1 1 d . . . . .
H4A H 0.232411 0.376492 0.304458 0.168 Uiso 1 1 calc R . . . .
H4B H 0.393637 0.492427 0.312369 0.168 Uiso 1 1 calc R . . . .
C5 C 0.2087(7) 0.4307(4) 0.39932(18) 0.1474(12) Uani 1 1 d . . . . .
H5A H 0.204922 0.515122 0.420926 0.177 Uiso 1 1 calc R . . . .
H5B H 0.040698 0.400215 0.413110 0.177 Uiso 1 1 calc R . . . .
C6 C 0.4145(7) 0.3307(4) 0.42598(19) 0.1495(12) Uani 1 1 d . . . . .
H6A H 0.580778 0.363328 0.412553 0.179 Uiso 1 1 calc R . . . .
H6B H 0.421278 0.248170 0.402573 0.179 Uiso 1 1 calc R . . . .
C9 C 0.6069(8) 0.1511(5) 0.5949(2) 0.1598(14) Uani 1 1 d . . . . .
H9A H 0.599789 0.233035 0.618908 0.192 Uiso 1 1 calc R . . . .
H9B H 0.441354 0.117810 0.608392 0.192 Uiso 1 1 calc R . . . .
C8 C 0.6092(8) 0.1923(4) 0.5238(2) 0.1581(13) Uani 1 1 d . . . . .
H8A H 0.775798 0.224478 0.510247 0.190 Uiso 1 1 calc R . . . .
H8B H 0.613986 0.110556 0.499932 0.190 Uiso 1 1 calc R . . . .
C7 C 0.4089(8) 0.2913(5) 0.4984(2) 0.1579(13) Uani 1 1 d . . . . .
H7A H 0.404777 0.373537 0.521792 0.189 Uiso 1 1 calc R . . . .
H7B H 0.241822 0.259652 0.511994 0.189 Uiso 1 1 calc R . . . .
C10 C 0.8105(9) 0.0526(5) 0.6205(3) 0.1734(15) Uani 1 1 d . . . . .
H10A H 0.974122 0.088987 0.609217 0.208 Uiso 1 1 calc R . . . .
H10B H 0.825038 -0.026842 0.594226 0.208 Uiso 1 1 calc R . . . .
C11 C 0.8074(9) 0.0039(5) 0.6899(2) 0.1697(15) Uani 1 1 d . . . . .
H11A H 0.646291 -0.034455 0.701890 0.204 Uiso 1 1 calc R . . . .
H11B H 0.795105 0.082063 0.716984 0.204 Uiso 1 1 calc R . . . .
C12 C 1.0308(11) -0.0987(6) 0.7110(3) 0.219(2) Uani 1 1 d . . . . .
H12A H 1.057459 -0.173137 0.680979 0.263 Uiso 1 1 calc R . . . .
H12B H 1.189709 -0.057209 0.704726 0.263 Uiso 1 1 calc R . . . .
C13 C 1.0024(12) -0.1518(6) 0.7762(3) 0.229(2) Uani 1 1 d . . . . .
H13A H 1.155473 -0.216958 0.784353 0.344 Uiso 1 1 calc GR . . . .
H13B H 0.848300 -0.195460 0.783110 0.344 Uiso 1 1 calc GR . . . .
H13C H 0.983446 -0.080019 0.806816 0.344 Uiso 1 1 calc GR . . . .
H3 H -0.439(5) 0.533(2) 0.0668(12) 0.095(9) 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
O4 C18 1.238(2) . ?
O1 C16 1.332(2) . ?
O1 C20 1.427(3) . ?
O3 C19 1.345(2) . ?
O3 H3 0.77(2) . ?
O2 C15 1.215(2) . ?
C18 C17 1.441(2) . ?
C18 C19 1.464(3) . ?
C16 C17 1.349(3) . ?
C16 C15 1.492(3) . ?
C17 H17 0.9300 . ?
C19 C14 1.356(3) . ?
C15 C14 1.468(3) . ?
C14 C1 1.484(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.482(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.497(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.474(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.456(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.472(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.452(5) . ?
C9 C10 1.432(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.422(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.439(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.491(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.375(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C16 O1 C20 117.59(17) . . ?
C19 O3 H3 101.5(19) . . ?
O4 C18 C17 121.4(2) . . ?
O4 C18 C19 118.83(17) . . ?
C17 C18 C19 119.71(17) . . ?
O1 C16 C17 126.0(2) . . ?
O1 C16 C15 111.99(18) . . ?
C17 C16 C15 121.98(18) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.7 . . ?
O3 C19 C18 116.27(18) . . ?
O3 C19 C14 120.5(2) . . ?
C14 C19 C18 123.27(18) . . ?
O2 C15 C16 119.07(19) . . ?
O2 C15 C14 121.8(2) . . ?
C14 C15 C16 119.16(18) . . ?
C19 C14 C15 117.2(2) . . ?
C19 C14 C1 123.8(2) . . ?
C15 C14 C1 118.94(19) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C1 H1A 109.0 . . ?
C14 C1 H1B 109.0 . . ?
C14 C1 C2 112.9(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C2 C3 C4 116.3(3) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 107.5 . . ?
C3 C4 H4B 107.5 . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 107.5 . . ?
C5 C4 H4B 107.5 . . ?
C4 C5 H5A 107.7 . . ?
C4 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C5 C6 H6A 106.9 . . ?
C5 C6 H6B 106.9 . . ?
C5 C6 C7 121.9(4) . . ?
H6A C6 H6B 106.7 . . ?
C7 C6 H6A 106.9 . . ?
C7 C6 H6B 106.9 . . ?
H9A C9 H9B 106.6 . . ?
C8 C9 H9A 106.8 . . ?
C8 C9 H9B 106.8 . . ?
C10 C9 H9A 106.8 . . ?
C10 C9 H9B 106.8 . . ?
C10 C9 C8 122.3(4) . . ?
C9 C8 H8A 106.7 . . ?
C9 C8 H8B 106.7 . . ?
H8A C8 H8B 106.6 . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 H8A 106.7 . . ?
C7 C8 H8B 106.7 . . ?
C6 C7 H7A 107.0 . . ?
C6 C7 H7B 107.0 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7A 107.0 . . ?
C8 C7 H7B 107.0 . . ?
H7A C7 H7B 106.7 . . ?
C9 C10 H10A 106.4 . . ?
C9 C10 H10B 106.4 . . ?
C9 C10 C11 123.8(4) . . ?
H10A C10 H10B 106.4 . . ?
C11 C10 H10A 106.4 . . ?
C11 C10 H10B 106.4 . . ?
C10 C11 H11A 107.5 . . ?
C10 C11 H11B 107.5 . . ?
C10 C11 C12 119.2(4) . . ?
H11A C11 H11B 107.0 . . ?
C12 C11 H11A 107.5 . . ?
C12 C11 H11B 107.5 . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C11 116.3(5) . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
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 . . ?

_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 1.924
_oxdiff_exptl_absorpt_empirical_full_min 0.588
