# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_nx-72
_database_code_depnum_ccdc_archive 'CCDC 2336676'
loop_
_audit_author_name
_audit_author_address
dd
;fbdb
China
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C16 H14 N2 O2'
_chemical_formula_sum            'C17 H15 Cl3 N2 O2'
_chemical_formula_weight         385.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H O N'
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'
Cl Cl 0.3639 0.7018 '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           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                   12.7168(2)
_cell_length_b                   5.91860(8)
_cell_length_c                   13.1408(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.224(2)
_cell_angle_gamma                90
_cell_volume                     901.97(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3880
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7626
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.533
_diffrn_reflns_theta_min         3.688
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -32.00   0.50    0.40    -- -104.00  57.00-150.00   64
  2  ω    -65.00 -32.00   0.50    0.40    -- -104.00  77.00 -30.00   66
  3  ω    -62.00 -37.00   0.50    0.40    -- -104.00  57.00 -30.00   50
  4  ω    -25.00   0.00   0.50    0.20    --  -48.13  19.00 -60.00   50
  5  ω    -91.00 -38.00   0.50    0.40    -- -104.00  77.00  60.00  106
  6  ω    -60.00 -34.00   0.50    0.40    -- -104.00  57.00 120.00   52
  7  ω    -20.00   6.00   0.50    0.20    --  -48.13   6.00 135.00   52
  8  ω    -64.00 -35.00   0.50    0.40    -- -104.00  57.00  60.00   58
  9  ω   -140.00 -93.00   0.50    0.40    -- -104.00  -6.00 -41.00   94
 10  ω   -174.00-135.00   0.50    0.40    -- -104.00 -38.00  60.00   78
 11  ω   -132.00 -93.00   0.50    0.40    -- -104.00 -38.00  60.00   78
 12  ω   -112.00 -44.00   0.50    0.20    --  -48.13  -6.00 -41.00  136
 13  ω     21.00  88.00   0.50    0.20    --   48.13-125.00-180.00  134
 14  ω     68.00 106.00   0.50    0.40    --  104.75 -99.00-150.00   76
 15  ω     71.00 102.00   0.50    0.40    --  104.75 -99.00-180.00   62
 16  ω     42.00  68.00   0.50    0.40    --  104.75 -99.00-180.00   52
 17  ω     73.00 106.00   0.50    0.40    --  104.75 -99.00 -90.00   66
 18  ω     42.00  67.00   0.50    0.40    --  104.75 -57.00-120.00   50
 19  ω    -19.00  32.00   0.50    0.20    --   48.13  -6.00 -41.00  102
 20  ω     90.00 166.00   0.50    0.40    --  104.75   6.00 135.00  152
 21  ω     82.00 107.00   0.50    0.40    --  104.75 125.00   0.00   50
 22  ω    128.00 154.00   0.50    0.40    --  104.75 125.00   0.00   52
 23  ω     32.00 113.00   0.50    0.20    --   48.13   6.00 135.00  162
 24  ω   -167.00-141.00   0.50    0.40    -- -104.00  -6.00 -41.00   52
 25  ω     35.00  62.00   0.50    0.20    --   48.13  57.00-150.00   54
 26  ω    -52.00 -26.00   0.50    0.20    --  -48.13 -77.00-150.00   52
 27  ω    -54.00 -28.00   0.50    0.20    --  -48.13 -77.00-180.00   52
 28  ω    -59.00 -34.00   0.50    0.20    --  -48.13 -57.00 -90.00   50
 29  ω    -69.00 -39.00   0.50    0.20    --  -48.13 -19.00  90.00   60
 30  ω    -62.00 -27.00   0.50    0.20    --  -48.13 -77.00 -90.00   70
 31  ω     31.00  56.00   0.50    0.20    --   48.13  77.00-180.00   50
 32  ω     29.00  55.00   0.50    0.20    --   48.13  77.00-120.00   52
 33  ω     39.00  68.00   0.50    0.20    --   48.13  19.00-150.00   58
 34  ω     38.00  63.00   0.50    0.20    --   48.13  77.00 -60.00   50
 35  ω     39.00  75.00   0.50    0.20    --   48.13  38.00-120.00   72
 36  ω   -116.00 -89.00   0.50    0.40    -- -104.00 -63.00 -42.22   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0629913000
_diffrn_orient_matrix_UB_12      -0.0158870000
_diffrn_orient_matrix_UB_13      0.0779928000
_diffrn_orient_matrix_UB_21      0.1169385000
_diffrn_orient_matrix_UB_22      -0.0152212000
_diffrn_orient_matrix_UB_23      0.1016289000
_diffrn_orient_matrix_UB_31      0.0029623000
_diffrn_orient_matrix_UB_32      0.2592949000
_diffrn_orient_matrix_UB_33      0.0106969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.514
_reflns_Friedel_fraction_full    0.675
_reflns_Friedel_fraction_max     0.600
_reflns_number_gt                2941
_reflns_number_total             3022
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(8)
_refine_ls_extinction_coef       0.011(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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.037
_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)+(0.1391P)²+0.5810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_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
Cl1 Cl 0.2624(3) 0.6304(8) 0.0762(3) 0.1601(18) Uani 1 1 d . . . . .
Cl2 Cl 0.1066(3) 0.3221(8) 0.1122(3) 0.1464(14) Uani 1 1 d . . . . .
Cl3 Cl 0.1138(3) 0.3629(7) -0.10353(18) 0.1236(10) Uani 1 1 d . . . . .
C17 C 0.1845(11) 0.384(4) 0.0372(9) 0.147(6) Uani 1 1 d . . . . .
H17 H 0.243112 0.264744 0.057448 0.176 Uiso 1 1 calc R U . . .
O1 O 0.4575(3) 0.0306(7) 0.1514(3) 0.0601(11) Uani 1 1 d . . . . .
O2 O 0.4407(3) 0.2164(8) 0.0057(3) 0.0685(12) Uani 1 1 d . . . . .
N1 N 0.5618(4) 0.6799(7) 0.3576(4) 0.0521(10) Uani 1 1 d . . . . .
H1 H 0.525317 0.806273 0.345627 0.063 Uiso 1 1 calc R U . . .
N2 N 0.4982(3) 0.1419(7) 0.0990(3) 0.0446(9) Uani 1 1 d . . . . .
C1 C 0.6619(3) 0.3719(8) 0.4423(3) 0.0346(8) Uani 1 1 d . . . . .
C2 C 0.7173(4) 0.2273(9) 0.5316(4) 0.0445(11) Uani 1 1 d . . . . .
H2 H 0.752036 0.094854 0.522696 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7194(5) 0.2868(12) 0.6348(4) 0.0607(15) Uani 1 1 d . . . . .
H3 H 0.755154 0.191386 0.695530 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6694(5) 0.4849(13) 0.6490(5) 0.0646(17) Uani 1 1 d . . . . .
H4 H 0.674231 0.521012 0.719698 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6128(4) 0.6298(11) 0.5623(5) 0.0580(15) Uani 1 1 d . . . . .
H5 H 0.577669 0.760576 0.572434 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6100(4) 0.5731(8) 0.4576(4) 0.0441(11) Uani 1 1 d . . . . .
C7 C 0.5801(4) 0.5554(9) 0.2786(4) 0.0470(11) Uani 1 1 d . . . . .
H7 H 0.554408 0.593926 0.203628 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6417(3) 0.3668(8) 0.3264(3) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.6826(3) 0.1799(8) 0.2728(3) 0.0347(9) Uani 1 1 d . . . . .
H9 H 0.662949 0.035637 0.297325 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6265(3) 0.1832(9) 0.1469(4) 0.0436(10) Uani 1 1 d . . . . .
H10A H 0.640752 0.328808 0.121109 0.052 Uiso 1 1 calc R U . . .
H10B H 0.662263 0.068601 0.118869 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8135(3) 0.1848(8) 0.3101(3) 0.0356(9) Uani 1 1 d . . . . .
C12 C 0.8801(4) 0.0017(9) 0.3654(4) 0.0468(11) Uani 1 1 d . . . . .
H12 H 0.845239 -0.123668 0.381120 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9988(4) 0.0036(10) 0.3977(5) 0.0556(14) Uani 1 1 d . . . . .
H13 H 1.043172 -0.118178 0.436858 0.067 Uiso 1 1 calc R U . . .
C14 C 1.0501(4) 0.1833(12) 0.3721(5) 0.0599(15) Uani 1 1 d . . . . .
H14 H 1.129265 0.182041 0.392121 0.072 Uiso 1 1 calc R U . . .
C15 C 0.9851(4) 0.3681(11) 0.3165(5) 0.0585(13) Uani 1 1 d . . . . .
H15 H 1.020653 0.490825 0.299477 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8668(4) 0.3700(9) 0.2862(4) 0.0475(11) Uani 1 1 d . . . . .
H16 H 0.823231 0.495037 0.250039 0.057 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
Cl1 C17 1.720(17) . ?
Cl2 C17 1.699(10) . ?
Cl3 C17 1.696(11) . ?
C17 H17 0.9800 . ?
O1 N2 1.212(6) . ?
O2 N2 1.223(5) . ?
N1 H1 0.8600 . ?
N1 C6 1.357(7) . ?
N1 C7 1.368(7) . ?
N2 C10 1.508(5) . ?
C1 C2 1.389(7) . ?
C1 C6 1.415(7) . ?
C1 C8 1.437(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(7) . ?
C8 C9 1.513(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.509(6) . ?
C9 C11 1.531(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.384(7) . ?
C11 C16 1.390(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9300 . ?

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
Cl1 C17 H17 104.3 . . ?
Cl2 C17 Cl1 114.3(9) . . ?
Cl2 C17 H17 104.3 . . ?
Cl3 C17 Cl1 111.7(9) . . ?
Cl3 C17 Cl2 116.3(7) . . ?
Cl3 C17 H17 104.3 . . ?
C6 N1 H1 125.2 . . ?
C6 N1 C7 109.5(4) . . ?
C7 N1 H1 125.2 . . ?
O1 N2 O2 123.1(4) . . ?
O1 N2 C10 119.4(4) . . ?
O2 N2 C10 117.4(4) . . ?
C2 C1 C6 120.2(4) . . ?
C2 C1 C8 133.7(4) . . ?
C6 C1 C8 106.1(4) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(5) . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C1 107.8(4) . . ?
N1 C6 C5 131.2(5) . . ?
C5 C6 C1 121.0(5) . . ?
N1 C7 H7 125.2 . . ?
C8 C7 N1 109.7(4) . . ?
C8 C7 H7 125.2 . . ?
C1 C8 C9 124.2(4) . . ?
C7 C8 C1 106.9(4) . . ?
C7 C8 C9 128.9(4) . . ?
C8 C9 H9 107.6 . . ?
C8 C9 C11 111.9(3) . . ?
C10 C9 C8 113.7(4) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 108.2(3) . . ?
C11 C9 H9 107.6 . . ?
N2 C10 C9 113.6(3) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C9 120.3(4) . . ?
C12 C11 C16 119.1(4) . . ?
C16 C11 C9 120.6(4) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.0(5) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?

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 N2 C10 C9 -27.7(7) . . . . ?
O2 N2 C10 C9 155.2(5) . . . . ?
N1 C7 C8 C1 0.8(5) . . . . ?
N1 C7 C8 C9 -179.9(4) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C1 C8 C9 C10 165.7(4) . . . . ?
C1 C8 C9 C11 -71.2(5) . . . . ?
C2 C1 C6 N1 -179.5(4) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C2 C1 C8 C7 179.1(4) . . . . ?
C2 C1 C8 C9 -0.3(7) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C3 C4 C5 C6 -1.8(8) . . . . ?
C4 C5 C6 N1 180.0(5) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C6 N1 C7 C8 -0.7(6) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C6 C1 C8 C7 -0.6(4) . . . . ?
C6 C1 C8 C9 -180.0(4) . . . . ?
C7 N1 C6 C1 0.2(5) . . . . ?
C7 N1 C6 C5 -178.8(5) . . . . ?
C7 C8 C9 C10 -13.5(6) . . . . ?
C7 C8 C9 C11 109.6(5) . . . . ?
C8 C1 C2 C3 -179.4(5) . . . . ?
C8 C1 C6 N1 0.3(4) . . . . ?
C8 C1 C6 C5 179.4(4) . . . . ?
C8 C9 C10 N2 -64.1(5) . . . . ?
C8 C9 C11 C12 119.4(4) . . . . ?
C8 C9 C11 C16 -62.4(5) . . . . ?
C9 C11 C12 C13 178.9(4) . . . . ?
C9 C11 C16 C15 -177.3(4) . . . . ?
C10 C9 C11 C12 -114.5(5) . . . . ?
C10 C9 C11 C16 63.7(5) . . . . ?
C11 C9 C10 N2 170.9(4) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C11 C16 C15 0.9(7) . . . . ?
C12 C13 C14 C15 1.8(9) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C14 C15 C16 C11 -1.1(8) . . . . ?
C16 C11 C12 C13 0.6(7) . . . . ?

_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 1.665
_oxdiff_exptl_absorpt_empirical_full_min 0.535
