# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_liangh_0504_2
_database_code_depnum_ccdc_archive 'CCDC 2002471'
loop_
_audit_author_name
_audit_author_address
baowen
;LanZhou University
China
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_audit_creation_date             2020-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 N3'
_chemical_formula_sum            'C18 H15 N3'
_chemical_formula_weight         273.33
_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 0.0181 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'

_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                   8.0685(11)
_cell_length_b                   8.5074(8)
_cell_length_c                   10.8878(13)
_cell_angle_alpha                93.111(9)
_cell_angle_beta                 96.047(10)
_cell_angle_gamma                91.869(9)
_cell_volume                     741.55(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8100
_cell_measurement_theta_min      5.2090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4474
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         4.090
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  69.00   1.50    1.50    --    0.00  57.00   0.00   18
  2  ω     28.00 100.00   1.50    1.50    --   54.00  38.00 -60.00   48
  3  ω     94.00 137.50   1.50    1.50    --  108.00 -25.00  30.00   29
  4  ω    120.00 178.50   1.50    1.50    --  108.00  38.00  90.00   39
  5  ω    125.00 170.00   1.50    1.50    --  108.00 111.00  60.00   30
  6  ω    111.00 153.00   1.50    1.50    --  108.00 111.00 -60.00   28
  7  ω    111.00 178.50   1.50    1.50    --  108.00 111.00   0.00   45
  8  ω    102.00 171.00   1.50    1.50    --  108.00 111.00 -30.00   46
  9  ω    100.00 155.50   1.50    1.50    --  108.00 111.00  30.00   37
 10  ω     87.00 115.50   1.50    1.50    --  108.00  38.00  90.00   19
 11  ω     78.00 111.00   1.50    1.50    --  108.00  77.00 120.00   22
 12  ω     40.00  79.00   1.50    1.50    --  108.00 -25.00  30.00   26
 13  ω     43.00 106.00   1.50    1.50    --  108.00 -77.00  60.00   42
 14  ω     79.00 115.00   1.50    1.50    --  108.00-111.00  30.00   24
 15  ω     75.00 111.00   1.50    1.50    --  108.00-111.00 -60.00   24
 16  ω     46.00 109.00   1.50    1.50    --  108.00-111.00-180.00   42
 17  ω     43.00 124.00   1.50    1.50    --  108.00 -63.00 -60.00   54
 18  ω     40.00  74.50   1.50    1.50    --   54.00-125.00 -90.00   23
 19  ω     36.00 135.00   1.50    1.50    --  108.00 -25.00 -90.00   66
 20  ω     33.00 106.50   1.50    1.50    --   54.00  57.00 -30.00   49
 21  ω     25.00 121.00   1.50    1.50    --   54.00  77.00-180.00   64
 22  ω      2.00  27.50   1.50    1.50    --    0.00  57.00   0.00   17
 23  ω     -9.00  76.50   1.50    1.50    --   54.00 -38.00  30.00   57
 24  ω     23.00 110.00   1.50    1.50    --   54.00-125.00  60.00   58
 25  ω    -22.00   5.00   1.50    1.50    --    0.00 -57.00-120.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1499655000
_diffrn_orient_matrix_UB_12      0.0885102000
_diffrn_orient_matrix_UB_13      -0.0447679000
_diffrn_orient_matrix_UB_21      0.1028421000
_diffrn_orient_matrix_UB_22      -0.0211874000
_diffrn_orient_matrix_UB_23      0.1250584000
_diffrn_orient_matrix_UB_31      0.0620846000
_diffrn_orient_matrix_UB_32      -0.1570182000
_diffrn_orient_matrix_UB_33      -0.0516737000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2232
_reflns_number_total             2598
_reflns_odcompleteness_completeness 99.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.033(3)
_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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.064
_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)+(0.0656P)²+0.0697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1220
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N1 N 0.09417(13) 0.24625(11) 0.80154(9) 0.0413(3) Uani 1 1 d . . . . .
N2 N 0.46155(18) 0.0922(2) 0.74183(17) 0.0842(5) Uani 1 1 d . . . . .
N3 N 0.1085(2) 0.68597(17) 0.86864(15) 0.0799(5) Uani 1 1 d . . . . .
C1 C 0.02055(16) 0.22902(14) 0.67734(12) 0.0432(3) Uani 1 1 d . . . . .
C2 C 0.0594(2) 0.31206(17) 0.57754(13) 0.0547(4) Uani 1 1 d . . . . .
H2 H 0.146352 0.387653 0.585701 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0362(2) 0.27842(19) 0.46470(15) 0.0666(5) Uani 1 1 d . . . . .
H3 H -0.012565 0.332099 0.396059 0.080 Uiso 1 1 calc R U . . .
C4 C -0.1652(2) 0.1670(2) 0.45303(16) 0.0719(5) Uani 1 1 d . . . . .
H4 H -0.228296 0.147212 0.376897 0.086 Uiso 1 1 calc R U . . .
C5 C -0.2021(2) 0.08413(19) 0.55281(17) 0.0653(5) Uani 1 1 d . . . . .
H5 H -0.289703 0.009188 0.544425 0.078 Uiso 1 1 calc R U . . .
C6 C -0.10692(17) 0.11415(15) 0.66573(14) 0.0507(4) Uani 1 1 d . . . . .
C7 C -0.11436(18) 0.04157(18) 0.78784(16) 0.0584(4) Uani 1 1 d . . . . .
H7A H -0.120465 -0.072530 0.777805 0.070 Uiso 1 1 calc R U . . .
H7B H -0.209498 0.077031 0.827815 0.070 Uiso 1 1 calc R U . . .
C8 C 0.04940(17) 0.10092(16) 0.86125(14) 0.0505(4) Uani 1 1 d . . . . .
H8A H 0.034559 0.123618 0.947591 0.061 Uiso 1 1 calc R U . . .
H8B H 0.134752 0.023890 0.855877 0.061 Uiso 1 1 calc R U . . .
C9 C 0.26604(16) 0.30430(15) 0.82563(12) 0.0434(3) Uani 1 1 d . . . . .
H9 H 0.277546 0.399972 0.780517 0.052 Uiso 1 1 calc R U . . .
C10 C 0.30990(16) 0.34845(14) 0.96218(12) 0.0431(3) Uani 1 1 d . . . . .
C11 C 0.39393(19) 0.25104(17) 1.04264(14) 0.0568(4) Uani 1 1 d . . . . .
H11 H 0.432927 0.156620 1.012023 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4211(2) 0.2915(2) 1.16800(15) 0.0649(4) Uani 1 1 d . . . . .
H12 H 0.478263 0.223648 1.220048 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3653(2) 0.4304(2) 1.21779(13) 0.0596(4) Uani 1 1 d . . . . .
C14 C 0.28216(19) 0.52927(18) 1.13811(14) 0.0552(4) Uani 1 1 d . . . . .
H14 H 0.243477 0.623506 1.169342 0.066 Uiso 1 1 calc R U . . .
C15 C 0.25542(16) 0.49003(15) 1.01193(12) 0.0447(3) Uani 1 1 d . . . . .
C16 C 0.3922(3) 0.4725(3) 1.35474(16) 0.0920(7) Uani 1 1 d . . . . .
H16A H 0.390736 0.584805 1.368930 0.138 Uiso 1 1 calc R U . . .
H16B H 0.498059 0.436008 1.388016 0.138 Uiso 1 1 calc R U . . .
H16C H 0.304942 0.423631 1.394574 0.138 Uiso 1 1 calc R U . . .
C17 C 0.38211(18) 0.18745(18) 0.77928(15) 0.0562(4) Uani 1 1 d . . . . .
C18 C 0.17172(19) 0.59852(16) 0.93205(14) 0.0539(4) Uani 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
N1 C1 1.4165(16) . ?
N1 C8 1.4797(17) . ?
N1 C9 1.4493(16) . ?
N2 C17 1.135(2) . ?
N3 C18 1.1387(19) . ?
C1 C2 1.385(2) . ?
C1 C6 1.3865(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(2) . ?
C6 C7 1.502(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.526(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.5154(17) . ?
C9 C17 1.4919(19) . ?
C10 C11 1.3800(19) . ?
C10 C15 1.3969(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(2) . ?
C13 C14 1.380(2) . ?
C13 C16 1.506(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3886(19) . ?
C15 C18 1.4382(19) . ?
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
C1 N1 C8 106.78(10) . . ?
C1 N1 C9 118.59(10) . . ?
C9 N1 C8 116.71(10) . . ?
C2 C1 N1 128.25(12) . . ?
C2 C1 C6 121.66(13) . . ?
C6 C1 N1 110.07(12) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.66(15) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.04(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.84(15) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.09(16) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 109.18(12) . . ?
C5 C6 C1 119.68(15) . . ?
C5 C6 C7 131.15(14) . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
C6 C7 C8 102.84(11) . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
N1 C8 C7 104.01(11) . . ?
N1 C8 H8A 111.0 . . ?
N1 C8 H8B 111.0 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
N1 C9 H9 107.8 . . ?
N1 C9 C10 110.56(10) . . ?
N1 C9 C17 111.17(11) . . ?
C10 C9 H9 107.8 . . ?
C17 C9 H9 107.8 . . ?
C17 C9 C10 111.53(11) . . ?
C11 C10 C9 123.12(12) . . ?
C11 C10 C15 117.53(13) . . ?
C15 C10 C9 119.25(11) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.08(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.55(14) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C16 121.39(16) . . ?
C14 C13 C12 117.89(14) . . ?
C14 C13 C16 120.71(17) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.92(14) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C18 120.02(12) . . ?
C14 C15 C10 121.01(12) . . ?
C14 C15 C18 118.96(12) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C9 175.52(15) . . ?
N3 C18 C15 178.60(18) . . ?

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
N1 C1 C2 C3 -177.16(12) . . . . ?
N1 C1 C6 C5 176.50(12) . . . . ?
N1 C1 C6 C7 -3.54(15) . . . . ?
N1 C9 C10 C11 99.00(15) . . . . ?
N1 C9 C10 C15 -77.21(14) . . . . ?
C1 N1 C8 C7 -26.77(14) . . . . ?
C1 N1 C9 C10 167.52(10) . . . . ?
C1 N1 C9 C17 -68.03(14) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C6 C7 C8 -13.03(15) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C2 C1 C6 C7 177.88(12) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C1 1.6(2) . . . . ?
C4 C5 C6 C7 -178.37(14) . . . . ?
C5 C6 C7 C8 166.93(15) . . . . ?
C6 C1 C2 C3 1.1(2) . . . . ?
C6 C7 C8 N1 23.70(14) . . . . ?
C8 N1 C1 C2 -162.09(13) . . . . ?
C8 N1 C1 C6 19.45(14) . . . . ?
C8 N1 C9 C10 -62.51(14) . . . . ?
C8 N1 C9 C17 61.94(15) . . . . ?
C9 N1 C1 C2 -27.74(18) . . . . ?
C9 N1 C1 C6 153.80(11) . . . . ?
C9 N1 C8 C7 -162.11(11) . . . . ?
C9 C10 C11 C12 -175.46(13) . . . . ?
C9 C10 C15 C14 175.14(12) . . . . ?
C9 C10 C15 C18 -5.50(18) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C10 C15 C14 -1.3(2) . . . . ?
C11 C10 C15 C18 178.08(13) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C11 C12 C13 C16 178.78(16) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C14 C15 C10 0.9(2) . . . . ?
C13 C14 C15 C18 -178.50(13) . . . . ?
C15 C10 C11 C12 0.8(2) . . . . ?
C16 C13 C14 C15 -179.26(15) . . . . ?
C17 C9 C10 C11 -25.24(18) . . . . ?
C17 C9 C10 C15 158.55(12) . . . . ?

_olex2_date_sample_data_collection 2020-05-05
_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 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.586
