# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_notwin
_database_code_depnum_ccdc_archive 'CCDC 2092505'
loop_
_audit_author_name
_audit_author_address
'Sharad Kumar Sachan'
;indian institute of technology kanpur
India
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT930_notwin              
;
PROBLEM: FCF-based   Twin Law ( 1 0 0)         Est.d BASF       0.03 Check
RESPONSE: We have run a "TwinRotMat" calculation with PLATON and tried to refine with the resultant twin law and BASF value; but there is no other possible isomer found and the R value is good. we then assume that this alert is triggered by the low quality of the collected data and not by an actual twinning.
;
# Added during the CSD deposition process: Monday 28 June 2021 07:18 AM
# end Validation Reply Form

_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        23maya1
_chemical_formula_moiety         'C17 H13 N3'
_chemical_formula_sum            'C17 H13 N3'
_chemical_formula_weight         259.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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                   21.011(3)
_cell_length_b                   7.5421(9)
_cell_length_c                   18.744(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.488(4)
_cell_angle_gamma                90
_cell_volume                     2658.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1235 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.9470. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      '100 (2)'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4408
_reflns_number_total             4624
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.226
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0140(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.140
_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)+(0.0163P)²+2.6209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11A(H11A), C7A(H7A), C11(H11), C13A(H13A), C8A(H8A), C13(H13),
 C9A(H9A), C17A(H17A), C16A(H16A), C10(H10), C10A(H10A), C9(H9), C8(H8),
 C17(H17), C15(H15), C14(H14), C15A(H15A), C14A(H14A), C16(H16)
2.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C4(H4A,H4B,H4C)
;
_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
N1A N 0.38007(7) 0.21787(19) 0.87473(8) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.12493(7) 0.7461(2) 0.50002(8) 0.0181(3) Uani 1 1 d . . . . .
N2A N 0.34782(8) 0.1929(2) 0.92329(8) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.15786(8) 0.7022(2) 0.57943(8) 0.0210(3) Uani 1 1 d . . . . .
N3 N -0.08133(8) 0.6854(2) 0.53821(9) 0.0246(4) Uani 1 1 d . . . . .
N3A N 0.58682(8) 0.2316(2) 1.12028(9) 0.0251(4) Uani 1 1 d . . . . .
C12A C 0.33496(9) 0.2305(2) 0.79052(10) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.00439(9) 0.7798(2) 0.38470(10) 0.0182(4) Uani 1 1 d . . . . .
C12 C 0.17001(9) 0.7853(2) 0.46250(10) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.03908(9) 0.7112(2) 0.53402(10) 0.0191(4) Uani 1 1 d . . . . .
C3A C 0.39984(9) 0.1936(2) 0.99660(10) 0.0183(4) Uani 1 1 d . . . . .
C6A C 0.50063(9) 0.2512(2) 0.87914(10) 0.0171(4) Uani 1 1 d . . . . .
C7 C -0.05831(9) 0.8752(2) 0.36230(11) 0.0213(4) Uani 1 1 d . . . . .
H7 H -0.069010 0.926881 0.401913 0.026 Uiso 1 1 calc R . . . .
C5 C -0.02822(9) 0.6980(2) 0.53431(10) 0.0199(4) Uani 1 1 d . . . . .
C2A C 0.46608(9) 0.2210(2) 0.99567(10) 0.0177(4) Uani 1 1 d . . . . .
C11A C 0.48737(9) 0.1630(2) 0.80829(10) 0.0199(4) Uani 1 1 d . . . . .
H11A H 0.445275 0.094678 0.781930 0.024 Uiso 1 1 calc R . . . .
C1A C 0.45174(9) 0.2345(2) 0.91584(10) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.10597(9) 0.6799(2) 0.59987(10) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.05303(9) 0.7522(2) 0.46951(10) 0.0180(4) Uani 1 1 d . . . . .
C7A C 0.56307(9) 0.3497(2) 0.91735(10) 0.0193(4) Uani 1 1 d . . . . .
H7A H 0.572799 0.410011 0.965616 0.023 Uiso 1 1 calc R . . . .
C11 C 0.01868(9) 0.7020(2) 0.32571(11) 0.0218(4) Uani 1 1 d . . . . .
H11 H 0.061073 0.635483 0.340367 0.026 Uiso 1 1 calc R . . . .
C5A C 0.53355(9) 0.2264(2) 1.06369(10) 0.0191(4) Uani 1 1 d . . . . .
C13A C 0.32896(9) 0.3916(2) 0.75267(10) 0.0208(4) Uani 1 1 d . . . . .
H13A H 0.355705 0.491423 0.781336 0.025 Uiso 1 1 calc R . . . .
C8A C 0.61110(9) 0.3599(2) 0.88515(11) 0.0221(4) Uani 1 1 d . . . . .
H8A H 0.653721 0.426297 0.911671 0.027 Uiso 1 1 calc R . . . .
C13 C 0.17266(9) 0.9554(3) 0.43685(11) 0.0235(4) Uani 1 1 d . . . . .
H13 H 0.143401 1.046101 0.441587 0.028 Uiso 1 1 calc R . . . .
C9A C 0.59686(10) 0.2735(2) 0.81441(11) 0.0227(4) Uani 1 1 d . . . . .
H9A H 0.629406 0.281902 0.792062 0.027 Uiso 1 1 calc R . . . .
C17A C 0.29721(9) 0.0828(3) 0.75015(11) 0.0222(4) Uani 1 1 d . . . . .
H17A H 0.302138 -0.026472 0.777329 0.027 Uiso 1 1 calc R . . . .
C16A C 0.25188(10) 0.0963(3) 0.66915(11) 0.0257(4) Uani 1 1 d . . . . .
H16A H 0.226002 -0.004348 0.640311 0.031 Uiso 1 1 calc R . . . .
C10 C -0.02875(10) 0.7216(3) 0.24584(11) 0.0247(4) Uani 1 1 d . . . . .
H10 H -0.018925 0.667649 0.206018 0.030 Uiso 1 1 calc R . . . .
C10A C 0.53524(9) 0.1747(3) 0.77627(10) 0.0221(4) Uani 1 1 d . . . . .
H10A H 0.525749 0.114816 0.727977 0.027 Uiso 1 1 calc R . . . .
C4A C 0.38458(10) 0.1646(3) 1.06642(11) 0.0236(4) Uani 1 1 d . . . . .
H4AA H 0.338337 0.216623 1.055251 0.035 Uiso 1 1 calc GR . . . .
H4AB H 0.421752 0.221047 1.113762 0.035 Uiso 1 1 calc GR . . . .
H4AC H 0.383660 0.037097 1.075995 0.035 Uiso 1 1 calc GR . . . .
C9 C -0.09027(10) 0.8194(3) 0.22410(11) 0.0240(4) Uani 1 1 d . . . . .
H9 H -0.122227 0.834696 0.169353 0.029 Uiso 1 1 calc R . . . .
C8 C -0.10526(10) 0.8951(2) 0.28229(11) 0.0241(4) Uani 1 1 d . . . . .
H8 H -0.147876 0.960846 0.267314 0.029 Uiso 1 1 calc R . . . .
C17 C 0.21198(10) 0.6504(3) 0.45585(11) 0.0236(4) Uani 1 1 d . . . . .
H17 H 0.209696 0.534110 0.474002 0.028 Uiso 1 1 calc R . . . .
C15 C 0.26087(10) 0.8590(3) 0.39667(11) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.292290 0.884744 0.374060 0.034 Uiso 1 1 calc R . . . .
C14 C 0.21886(10) 0.9917(3) 0.40397(11) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.221565 1.108420 0.386429 0.033 Uiso 1 1 calc R . . . .
C4 C 0.12115(10) 0.6239(3) 0.68270(11) 0.0262(4) Uani 1 1 d . . . . .
H4A H 0.113430 0.495920 0.683522 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.089310 0.687189 0.699405 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.170639 0.651987 0.719305 0.039 Uiso 1 1 calc GR . . . .
C15A C 0.24460(9) 0.2576(3) 0.63062(11) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.213011 0.267426 0.575472 0.032 Uiso 1 1 calc R . . . .
C14A C 0.28305(10) 0.4042(3) 0.67194(11) 0.0255(4) Uani 1 1 d . . . . .
H14A H 0.277986 0.513772 0.644957 0.031 Uiso 1 1 calc R . . . .
C16 C 0.25737(10) 0.6887(3) 0.42216(11) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.286095 0.597649 0.416594 0.033 Uiso 1 1 calc R . . . .


_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
N1A N2A 1.3687(19) . ?
N1A C12A 1.437(2) . ?
N1A C1A 1.357(2) . ?
N1 N2 1.373(2) . ?
N1 C12 1.440(2) . ?
N1 C1 1.357(2) . ?
N2A C3A 1.320(2) . ?
N2 C3 1.318(2) . ?
N3 C5 1.154(2) . ?
N3A C5A 1.149(2) . ?
C12A C13A 1.384(3) . ?
C12A C17A 1.381(3) . ?
C6 C7 1.391(2) . ?
C6 C1 1.472(2) . ?
C6 C11 1.398(2) . ?
C12 C13 1.380(3) . ?
C12 C17 1.388(3) . ?
C2 C5 1.420(2) . ?
C2 C3 1.417(2) . ?
C2 C1 1.400(2) . ?
C3A C2A 1.415(2) . ?
C3A C4A 1.496(2) . ?
C6A C11A 1.398(2) . ?
C6A C1A 1.475(2) . ?
C6A C7A 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C2A C1A 1.392(2) . ?
C2A C5A 1.423(2) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.385(2) . ?
C3 C4 1.499(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.388(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.384(3) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.390(3) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(3) . ?
C10A H10A 0.9500 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(3) . ?
C15 C16 1.384(3) . ?
C14 H14 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.384(3) . ?
C14A H14A 0.9500 . ?
C16 H16 0.9500 . ?

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
N2A N1A C12A 117.38(13) . . ?
C1A N1A N2A 112.84(13) . . ?
C1A N1A C12A 129.72(14) . . ?
N2 N1 C12 117.12(13) . . ?
C1 N1 N2 113.15(14) . . ?
C1 N1 C12 129.67(14) . . ?
C3A N2A N1A 105.43(14) . . ?
C3 N2 N1 105.29(14) . . ?
C13A C12A N1A 119.07(16) . . ?
C17A C12A N1A 119.01(16) . . ?
C17A C12A C13A 121.89(16) . . ?
C7 C6 C1 120.46(16) . . ?
C7 C6 C11 119.15(16) . . ?
C11 C6 C1 120.30(16) . . ?
C13 C12 N1 119.92(16) . . ?
C13 C12 C17 121.62(16) . . ?
C17 C12 N1 118.42(16) . . ?
C3 C2 C5 125.98(16) . . ?
C1 C2 C5 127.68(16) . . ?
C1 C2 C3 106.32(15) . . ?
N2A C3A C2A 110.49(15) . . ?
N2A C3A C4A 120.60(16) . . ?
C2A C3A C4A 128.90(16) . . ?
C11A C6A C1A 121.18(16) . . ?
C7A C6A C11A 118.95(16) . . ?
C7A C6A C1A 119.80(15) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.19(17) . . ?
C8 C7 H7 119.9 . . ?
N3 C5 C2 176.88(19) . . ?
C3A C2A C5A 125.84(16) . . ?
C1A C2A C3A 106.35(15) . . ?
C1A C2A C5A 127.77(16) . . ?
C6A C11A H11A 119.8 . . ?
C10A C11A C6A 120.40(17) . . ?
C10A C11A H11A 119.8 . . ?
N1A C1A C6A 124.77(15) . . ?
N1A C1A C2A 104.89(14) . . ?
C2A C1A C6A 130.23(15) . . ?
N2 C3 C2 110.69(15) . . ?
N2 C3 C4 121.03(16) . . ?
C2 C3 C4 128.27(16) . . ?
N1 C1 C6 124.50(15) . . ?
N1 C1 C2 104.54(15) . . ?
C2 C1 C6 130.71(16) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A C6A 120.35(16) . . ?
C8A C7A H7A 119.8 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.31(17) . . ?
C10 C11 H11 119.8 . . ?
N3A C5A C2A 177.58(18) . . ?
C12A C13A H13A 120.7 . . ?
C12A C13A C14A 118.62(17) . . ?
C14A C13A H13A 120.7 . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.05(17) . . ?
C9A C8A H8A 120.0 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.86(17) . . ?
C14 C13 H13 120.6 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.02(16) . . ?
C10A C9A H9A 120.0 . . ?
C12A C17A H17A 120.5 . . ?
C12A C17A C16A 119.05(18) . . ?
C16A C17A H17A 120.5 . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A C17A 119.72(18) . . ?
C15A C16A H16A 120.1 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.12(17) . . ?
C9 C10 H10 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A C11A 120.22(17) . . ?
C9A C10A H10A 119.9 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.91(17) . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.31(17) . . ?
C9 C8 H8 119.8 . . ?
C12 C17 H17 120.6 . . ?
C12 C17 C16 118.78(18) . . ?
C16 C17 H17 120.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.25(17) . . ?
C16 C15 H15 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.32(18) . . ?
C15 C14 H14 119.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A C16A 120.48(17) . . ?
C14A C15A H15A 119.8 . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.23(18) . . ?
C15A C14A H14A 119.9 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.18(18) . . ?
C15 C16 H16 119.9 . . ?

_olex2_submission_original_sample_id 23maya1
_olex2_submission_special_instructions 'No special instructions were received'
