# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sub-gndu2
_database_code_depnum_ccdc_archive 'CCDC 1951601'
loop_
_audit_author_name
_audit_author_address
'subash chandra Sahoo'
;Panjab university Chandigarh, Chandigarh
India
;
_audit_update_record             
;
2019-09-05 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 Cl N3 O4'
_chemical_formula_sum            'C22 H20 Cl N3 O4'
_chemical_formula_weight         425.86
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.7803(2)
_cell_length_b                   9.3559(3)
_cell_length_c                   14.8204(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.009(3)
_cell_angle_gamma                90
_cell_volume                     1078.80(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7420
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14001
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.406
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  11.00   0.50    8.00    --   -9.95 -90.00   5.00   56
  2  ω    -21.00   6.00   0.50    8.00    --   -9.95  90.00 120.00   54
  3  ω    -28.00  37.00   0.50    8.00    --   10.22 -90.00   5.00  130
  4  ω     -9.00  31.00   0.50    8.00    --   10.22  90.00 120.00   80
  5  ω    -74.00   4.00   0.50    8.00    --   -9.95 -38.00   0.00  156
  6  ω    -58.00 -15.00   0.50    8.00    --   -9.95 125.00-120.00   86
  7  ω     -6.00  31.00   0.50    8.00    --   -9.95  38.00 -90.00   74
  8  ω    -38.00  -6.00   0.50    8.00    --   10.22 125.00-121.60   64
  9  ω    -23.00   3.00   0.50    8.00    --   10.22 118.00  -3.63   52
 10  ω    -54.00 -16.00   0.50    8.00    --   10.22 -19.00 120.00   76
 11  ω    -13.00  42.00   0.50    8.00    --   10.22 -99.00-150.00  110
 12  ω    -54.00 -24.00   0.50    8.00    --   10.22 -77.00-150.00   60
 13  ω    -19.00  36.00   0.50    8.00    --   10.22 -77.00-150.00  110
 14  ω     -9.00  16.00   0.50    8.00    --   10.22 -99.00 120.00   50
 15  ω    -54.00  17.00   0.50    8.00    --   10.22 -38.00 -90.00  142
 16  ω    -14.00  12.00   0.50    8.00    --   10.22 -99.00-180.00   52
 17  ω    -34.00  12.00   0.50    8.00    --   10.22 -38.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, 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      0.0125347000
_diffrn_orient_matrix_UB_12      0.0687071000
_diffrn_orient_matrix_UB_13      0.0191862000
_diffrn_orient_matrix_UB_21      0.0368114000
_diffrn_orient_matrix_UB_22      -0.0319258000
_diffrn_orient_matrix_UB_23      0.0388755000
_diffrn_orient_matrix_UB_31      0.0824229000
_diffrn_orient_matrix_UB_32      0.0037400000
_diffrn_orient_matrix_UB_33      -0.0202535000
_diffrn_oxdiff_ac3_digest_frames 
;
014a5aeb4633fd442ac092326057c5eaec0144486b9
;
_diffrn_oxdiff_ac3_digest_hkl    
;
015746d478f9845665fb65ce4a4b48c709fbcc
;
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                3095
_reflns_number_total             4537
_reflns_odcompleteness_completeness 99.70
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.153
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.087
_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)+(0.0907P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1700
_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:
 C12(H12), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C19(H19), C22(H22), C6(H6), C8(H8),
 C21(H21), C7(H7)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_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
Cl1 Cl 0.66435(18) 0.2760(2) 0.09070(10) 0.1076(6) Uani 1 1 d . . . . .
O3 O 0.9420(4) 0.1430(4) 0.3851(2) 0.0775(9) Uani 1 1 d . . . . .
N2 N 0.5525(4) 0.6873(4) 0.2292(2) 0.0540(8) Uani 1 1 d . . . . .
N1 N 0.6587(4) 0.6500(4) 0.1606(2) 0.0567(8) Uani 1 1 d . . . . .
N3 N 0.9675(6) 0.5801(5) 0.4250(3) 0.0738(11) Uani 1 1 d . . . . .
C13 C 0.7911(5) 0.1344(5) 0.3709(3) 0.0587(10) Uani 1 1 d . . . . .
O1 O 0.9199(6) 0.7014(4) 0.4342(3) 0.1119(14) Uani 1 1 d . . . . .
C3 C 0.5810(5) 0.6094(5) 0.3040(3) 0.0563(10) Uani 1 1 d . . . . .
H3 H 0.522306 0.617157 0.358408 0.068 Uiso 1 1 calc R . . . .
C2 C 0.7123(5) 0.5165(4) 0.2854(2) 0.0505(9) Uani 1 1 d . . . . .
C1 C 0.7554(5) 0.5468(5) 0.1949(2) 0.0528(9) Uani 1 1 d . . . . .
C17 C 0.4258(5) 0.7963(5) 0.2160(3) 0.0564(9) Uani 1 1 d . . . . .
C12 C 0.6855(5) 0.2665(5) 0.3467(2) 0.0521(9) Uani 1 1 d . . . . .
H12 H 0.641972 0.250902 0.285392 0.063 Uiso 1 1 calc R . . . .
C4 C 0.8937(5) 0.4785(5) 0.1418(2) 0.0540(10) Uani 1 1 d . . . . .
O4 O 0.5476(5) 0.2810(7) 0.4877(3) 0.1127(15) Uani 1 1 d . . . . .
O2 O 1.1120(6) 0.5478(5) 0.4035(3) 0.1089(14) Uani 1 1 d . . . . .
C10 C 0.7930(5) 0.4038(5) 0.3433(2) 0.0499(9) Uani 1 1 d . . . . .
H10 H 0.901908 0.378272 0.314274 0.060 Uiso 1 1 calc R . . . .
C5 C 1.0584(6) 0.5343(6) 0.1422(3) 0.0734(13) Uani 1 1 d . . . . .
H5 H 1.081129 0.615268 0.176666 0.088 Uiso 1 1 calc R . . . .
C15 C 0.5282(5) 0.2747(6) 0.4082(4) 0.0717(12) Uani 1 1 d . . . . .
C9 C 0.8664(6) 0.3565(6) 0.0917(3) 0.0682(12) Uani 1 1 d . . . . .
C18 C 0.2970(5) 0.8134(5) 0.2783(3) 0.0713(13) Uani 1 1 d . . . . .
H18 H 0.291775 0.754714 0.328912 0.086 Uiso 1 1 calc R . . . .
C20 C 0.1837(8) 1.0043(7) 0.1918(4) 0.0963(17) Uani 1 1 d . . . . .
H20 H 0.102100 1.075913 0.183959 0.116 Uiso 1 1 calc R . . . .
C11 C 0.8392(5) 0.4619(5) 0.4372(3) 0.0583(10) Uani 1 1 d . . . . .
H11A H 0.737029 0.497917 0.466995 0.070 Uiso 1 1 calc R . . . .
H11B H 0.887931 0.386437 0.474051 0.070 Uiso 1 1 calc R . . . .
C19 C 0.1758(7) 0.9184(7) 0.2651(4) 0.0911(16) Uani 1 1 d . . . . .
H19 H 0.087747 0.930447 0.306860 0.109 Uiso 1 1 calc R . . . .
C22 C 0.4336(7) 0.8811(7) 0.1409(3) 0.0854(16) Uani 1 1 d . . . . .
H22 H 0.519967 0.868285 0.098246 0.103 Uiso 1 1 calc R . . . .
C6 C 1.1895(7) 0.4734(8) 0.0931(4) 0.0931(19) Uani 1 1 d . . . . .
H6 H 1.298807 0.513576 0.094198 0.112 Uiso 1 1 calc R . . . .
C8 C 0.9980(8) 0.2928(8) 0.0417(3) 0.0911(17) Uani 1 1 d . . . . .
H8 H 0.977660 0.210476 0.008201 0.109 Uiso 1 1 calc R . . . .
C21 C 0.3099(9) 0.9867(8) 0.1295(4) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.313661 1.045648 0.079040 0.128 Uiso 1 1 calc R . . . .
C7 C 1.1590(8) 0.3549(8) 0.0434(4) 0.0940(19) Uani 1 1 d . . . . .
H7 H 1.247591 0.314775 0.009769 0.113 Uiso 1 1 calc R . . . .
C14 C 0.7026(8) -0.0041(7) 0.3724(6) 0.112(2) Uani 1 1 d . . . . .
H14A H 0.785775 -0.079469 0.377243 0.168 Uiso 1 1 calc GR . . . .
H14B H 0.637835 -0.015695 0.317764 0.168 Uiso 1 1 calc GR . . . .
H14C H 0.626192 -0.007689 0.423243 0.168 Uiso 1 1 calc GR . . . .
C16 C 0.3557(6) 0.2727(10) 0.3631(5) 0.115(2) Uani 1 1 d . . . . .
H16A H 0.355590 0.338985 0.313608 0.173 Uiso 1 1 calc GR . . . .
H16B H 0.268832 0.299715 0.405797 0.173 Uiso 1 1 calc GR . . . .
H16C H 0.332295 0.178292 0.340969 0.173 Uiso 1 1 calc GR . . . .


_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
Cl1 C9 1.743(5) . ?
O3 C13 1.195(5) . ?
N2 N1 1.356(4) . ?
N2 C3 1.346(5) . ?
N2 C17 1.432(5) . ?
N1 C1 1.325(5) . ?
N3 O1 1.201(6) . ?
N3 O2 1.206(6) . ?
N3 C11 1.501(6) . ?
C13 C12 1.527(6) . ?
C13 C14 1.467(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(5) . ?
C2 C1 1.411(5) . ?
C2 C10 1.498(6) . ?
C1 C4 1.479(5) . ?
C17 C18 1.372(6) . ?
C17 C22 1.369(7) . ?
C12 H12 0.9800 . ?
C12 C10 1.533(6) . ?
C12 C15 1.528(6) . ?
C4 C5 1.384(6) . ?
C4 C9 1.378(7) . ?
O4 C15 1.189(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.536(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(7) . ?
C15 C16 1.499(7) . ?
C9 C8 1.397(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.353(9) . ?
C20 C21 1.358(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C19 H19 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.389(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.381(9) . ?
C21 H21 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
N1 N2 C17 120.1(3) . . ?
C3 N2 N1 112.2(3) . . ?
C3 N2 C17 127.7(3) . . ?
C1 N1 N2 104.2(3) . . ?
O1 N3 O2 123.6(5) . . ?
O1 N3 C11 118.5(5) . . ?
O2 N3 C11 117.9(4) . . ?
O3 C13 C12 121.0(4) . . ?
O3 C13 C14 121.2(4) . . ?
C14 C13 C12 117.8(4) . . ?
N2 C3 H3 126.2 . . ?
N2 C3 C2 107.5(3) . . ?
C2 C3 H3 126.2 . . ?
C3 C2 C1 103.9(3) . . ?
C3 C2 C10 130.1(3) . . ?
C1 C2 C10 125.9(3) . . ?
N1 C1 C2 112.1(3) . . ?
N1 C1 C4 121.5(3) . . ?
C2 C1 C4 126.3(4) . . ?
C18 C17 N2 119.6(4) . . ?
C22 C17 N2 119.5(4) . . ?
C22 C17 C18 120.9(4) . . ?
C13 C12 H12 106.5 . . ?
C13 C12 C10 113.1(3) . . ?
C13 C12 C15 109.3(3) . . ?
C10 C12 H12 106.5 . . ?
C15 C12 H12 106.5 . . ?
C15 C12 C10 114.5(4) . . ?
C5 C4 C1 120.5(4) . . ?
C9 C4 C1 122.2(4) . . ?
C9 C4 C5 117.3(4) . . ?
C2 C10 C12 112.3(3) . . ?
C2 C10 H10 106.4 . . ?
C2 C10 C11 111.6(4) . . ?
C12 C10 H10 106.4 . . ?
C12 C10 C11 113.3(3) . . ?
C11 C10 H10 106.4 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
O4 C15 C12 119.4(4) . . ?
O4 C15 C16 123.8(5) . . ?
C16 C15 C12 116.8(5) . . ?
C4 C9 Cl1 120.1(3) . . ?
C4 C9 C8 121.7(5) . . ?
C8 C9 Cl1 118.2(4) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
N3 C11 C10 107.9(3) . . ?
N3 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C17 C22 H22 120.7 . . ?
C17 C22 C21 118.7(5) . . ?
C21 C22 H22 120.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C9 C8 H8 120.8 . . ?
C7 C8 C9 118.4(6) . . ?
C7 C8 H8 120.8 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 2.189
_oxdiff_exptl_absorpt_empirical_full_min 0.726
