# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1204
_database_code_depnum_ccdc_archive 'CCDC 2211872'
loop_
_audit_author_name
_audit_author_address
'Changtong Lu'
;South China University of Technology, Guangzhou, China
China
;
_audit_update_record             
;
2022-10-09 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Cl2 N4 O'
_chemical_formula_sum            'C16 H14 Cl2 N4 O'
_chemical_formula_weight         349.21
_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'
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           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                   4.7826(9)
_cell_length_b                   16.631(3)
_cell_length_c                   19.594(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.09(1)
_cell_angle_gamma                90
_cell_volume                     1558.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.3910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29326
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5890
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.118
_diffrn_reflns_theta_min         3.486
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -13.00   1.00    1.00    --  -41.11 -57.00 -30.00   49
  2  ω    -78.00 -40.00   1.00    1.00    --  -41.11 -38.00-150.00   38
  3  ω      2.00  74.00   1.00    1.00    --   41.11 -99.00-150.00   72
  4  ω     26.00 110.00   1.00    1.50    --  107.58 -95.00 -60.00   84
  5  ω     35.00 130.00   1.00    1.50    --  107.58 -61.00 120.00   95
  6  ω    129.00 173.00   1.00    1.50    --  107.58  45.00 -90.00   44
  7  ω     82.00 108.00   1.00    1.50    --  107.58  45.00 -90.00   26
  8  ω    102.00 156.00   1.00    1.50    --  107.58 117.00  99.00   54
  9  ω   -116.00 -56.00   1.00    1.00    --  -40.98 -77.00 -30.00   60
 10  ω    118.00 157.00   1.00    1.50    --  107.58  61.00  60.00   39
 11  ω     48.00  79.00   1.00    1.50    --  107.58-125.00  90.00   31
 12  ω     91.00 117.00   1.00    1.50    --  107.58-125.00  90.00   26
 13  ω    112.00 148.00   1.00    1.50    --  107.58  45.00 -60.00   36
 14  ω    144.00 172.00   1.00    1.50    --  107.58 125.00-150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1584203000
_diffrn_orient_matrix_UB_12      -0.0516065000
_diffrn_orient_matrix_UB_13      0.0529031000
_diffrn_orient_matrix_UB_21      0.1519467000
_diffrn_orient_matrix_UB_22      -0.0756487000
_diffrn_orient_matrix_UB_23      -0.0266562000
_diffrn_orient_matrix_UB_31      0.2359728000
_diffrn_orient_matrix_UB_32      0.0136851000
_diffrn_orient_matrix_UB_33      0.0516933000
_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                2589
_reflns_number_total             3034
_reflns_odcompleteness_completeness 99.41
_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         0.779
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.029
_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)+(0.1608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H7BC)=Sof(H7BD)=Sof(H9BC)=Sof(H9BD)=Sof(C17)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C9(H9AA,H9AB), C9(H9BC,H9BD),
 C10(H10A,H10B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 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 1.19576(15) 0.17575(4) 0.27779(4) 0.0394(3) Uani 1 1 d . . . . .
Cl2 Cl 0.50975(19) 0.21941(5) 0.48186(4) 0.0460(3) Uani 1 1 d . . . . .
O5 O 0.3927(4) 0.57733(13) 0.32996(12) 0.0370(5) Uani 1 1 d . . . . .
N1 N 0.8719(5) 0.30013(15) 0.28102(12) 0.0291(5) Uani 1 1 d . . . . .
N2 N 0.8453(5) 0.20958(14) 0.37604(12) 0.0325(5) Uani 1 1 d . . . . .
N3 N 0.5594(4) 0.41356(14) 0.29342(11) 0.0249(5) Uani 1 1 d . . . . .
N4 N 0.3667(5) 0.38365(15) 0.39612(11) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.9412(6) 0.23611(17) 0.31623(15) 0.0305(6) Uani 1 1 d . . . . .
C2 C 0.6516(6) 0.25492(18) 0.40625(14) 0.0306(6) Uani 1 1 d . . . . .
C3 C 0.5571(6) 0.32569(17) 0.37770(13) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.6796(5) 0.34346(16) 0.31419(13) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.3742(5) 0.43530(16) 0.34517(13) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.2043(6) 0.51058(17) 0.34036(14) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.078029 0.506517 0.301116 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0328(7) 0.5290(2) 0.40433(17) 0.0394(7) Uani 1 1 d . . . . .
H7AA H -0.155163 0.545917 0.392526 0.047 Uiso 0.822(16) 1 calc R U P A 1
H7AB H 0.022187 0.482401 0.434014 0.047 Uiso 0.822(16) 1 calc R U P A 1
H7BC H 0.112275 0.503025 0.444193 0.047 Uiso 0.178(16) 1 calc R U P A 2
H7BD H -0.159660 0.511686 0.398967 0.047 Uiso 0.178(16) 1 calc R U P A 2
C8 C 0.1928(11) 0.5961(3) 0.4376(2) 0.0434(15) Uani 0.822(16) 1 d . . P A 1
H8A H 0.336067 0.575388 0.467899 0.052 Uiso 0.822(16) 1 calc R U P A 1
H8B H 0.069422 0.631283 0.463086 0.052 Uiso 0.822(16) 1 calc R U P A 1
C9 C 0.3213(8) 0.6395(2) 0.3767(2) 0.0487(9) Uani 1 1 d . . . . .
H9AA H 0.188002 0.676435 0.356479 0.058 Uiso 0.822(16) 1 calc R U P A 1
H9AB H 0.486276 0.669371 0.390375 0.058 Uiso 0.822(16) 1 calc R U P A 1
H9BC H 0.309115 0.690305 0.352572 0.058 Uiso 0.178(16) 1 calc R U P A 2
H9BD H 0.466574 0.644252 0.411021 0.058 Uiso 0.178(16) 1 calc R U P A 2
C10 C 0.6177(5) 0.45433(17) 0.22813(13) 0.0267(6) Uani 1 1 d . . . . .
H10A H 0.792197 0.434000 0.209719 0.032 Uiso 1 1 calc R U . . .
H10B H 0.640959 0.511422 0.236489 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3898(5) 0.44252(17) 0.17604(13) 0.0255(6) Uani 1 1 d . . . . .
C12 C 0.2706(6) 0.50980(18) 0.14580(14) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.328087 0.560930 0.158946 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0668(7) 0.5012(2) 0.09619(14) 0.0372(7) Uani 1 1 d . . . . .
H13 H -0.013931 0.546360 0.076332 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0160(7) 0.4253(2) 0.07638(14) 0.0402(7) Uani 1 1 d . . . . .
H14 H -0.151972 0.419268 0.042850 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1030(7) 0.3581(2) 0.10630(16) 0.0384(7) Uani 1 1 d . . . . .
H15 H 0.046151 0.307049 0.092852 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3052(6) 0.36649(18) 0.15588(15) 0.0323(6) Uani 1 1 d . . . . .
H16 H 0.384786 0.321166 0.175777 0.039 Uiso 1 1 calc R U . . .
C17 C 0.053(6) 0.6223(15) 0.4101(15) 0.057(10) Uani 0.178(16) 1 d . . P A 2
H17A H -0.100879 0.648328 0.386440 0.068 Uiso 0.178(16) 1 calc R U P A 2
H17B H 0.053796 0.639541 0.457371 0.068 Uiso 0.178(16) 1 calc R U P A 2


_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 C1 1.748(3) . ?
Cl2 C2 1.733(3) . ?
O5 C6 1.444(4) . ?
O5 C9 1.423(4) . ?
N1 C1 1.311(4) . ?
N1 C4 1.337(4) . ?
N2 C1 1.334(4) . ?
N2 C2 1.333(4) . ?
N3 C4 1.362(3) . ?
N3 C5 1.394(3) . ?
N3 C10 1.475(3) . ?
N4 C3 1.374(4) . ?
N4 C5 1.318(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.407(4) . ?
C5 C6 1.496(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.529(4) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C8 1.502(5) . ?
C7 C17 1.56(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(6) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C17 1.47(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.506(4) . ?
C11 C12 1.389(4) . ?
C11 C16 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
C9 O5 C6 108.6(2) . . ?
C1 N1 C4 110.8(2) . . ?
C2 N2 C1 116.2(2) . . ?
C4 N3 C5 105.8(2) . . ?
C4 N3 C10 124.9(2) . . ?
C5 N3 C10 129.2(2) . . ?
C5 N4 C3 103.9(2) . . ?
N1 C1 Cl1 114.6(2) . . ?
N1 C1 N2 130.1(3) . . ?
N2 C1 Cl1 115.3(2) . . ?
N2 C2 Cl2 117.3(2) . . ?
N2 C2 C3 122.0(3) . . ?
C3 C2 Cl2 120.6(2) . . ?
N4 C3 C2 135.2(3) . . ?
N4 C3 C4 111.2(2) . . ?
C2 C3 C4 113.7(3) . . ?
N1 C4 N3 127.3(2) . . ?
N1 C4 C3 127.1(3) . . ?
N3 C4 C3 105.6(2) . . ?
N3 C5 C6 121.1(2) . . ?
N4 C5 N3 113.5(2) . . ?
N4 C5 C6 125.3(2) . . ?
O5 C6 C5 108.3(2) . . ?
O5 C6 H6 109.1 . . ?
O5 C6 C7 107.2(2) . . ?
C5 C6 H6 109.1 . . ?
C5 C6 C7 114.0(3) . . ?
C7 C6 H6 109.1 . . ?
C6 C7 H7AA 111.1 . . ?
C6 C7 H7AB 111.1 . . ?
C6 C7 H7BC 111.2 . . ?
C6 C7 H7BD 111.2 . . ?
C6 C7 C17 103.0(8) . . ?
H7AA C7 H7AB 109.1 . . ?
H7BC C7 H7BD 109.1 . . ?
C8 C7 C6 103.4(3) . . ?
C8 C7 H7AA 111.1 . . ?
C8 C7 H7AB 111.1 . . ?
C17 C7 H7BC 111.2 . . ?
C17 C7 H7BD 111.2 . . ?
C7 C8 H8A 111.2 . . ?
C7 C8 H8B 111.2 . . ?
C7 C8 C9 102.6(3) . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
O5 C9 C8 104.8(3) . . ?
O5 C9 H9AA 110.8 . . ?
O5 C9 H9AB 110.8 . . ?
O5 C9 H9BC 109.5 . . ?
O5 C9 H9BD 109.5 . . ?
O5 C9 C17 110.8(9) . . ?
C8 C9 H9AA 110.8 . . ?
C8 C9 H9AB 110.8 . . ?
H9AA C9 H9AB 108.9 . . ?
H9BC C9 H9BD 108.1 . . ?
C17 C9 H9BC 109.5 . . ?
C17 C9 H9BD 109.5 . . ?
N3 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
N3 C10 C11 113.0(2) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C12 C11 C10 118.8(2) . . ?
C16 C11 C10 121.6(3) . . ?
C16 C11 C12 119.6(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C7 C17 H17A 111.3 . . ?
C7 C17 H17B 111.3 . . ?
C9 C17 C7 102.4(13) . . ?
C9 C17 H17A 111.3 . . ?
C9 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?

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
Cl2 C2 C3 N4 3.1(5) . . . . ?
Cl2 C2 C3 C4 -175.9(2) . . . . ?
O5 C6 C7 C8 -15.3(4) . . . . ?
O5 C6 C7 C17 22.4(15) . . . . ?
O5 C9 C17 C7 24(2) . . . . ?
N2 C2 C3 N4 -179.6(3) . . . . ?
N2 C2 C3 C4 1.3(4) . . . . ?
N3 C5 C6 O5 -55.4(3) . . . . ?
N3 C5 C6 C7 -174.7(2) . . . . ?
N3 C10 C11 C12 126.1(3) . . . . ?
N3 C10 C11 C16 -56.5(3) . . . . ?
N4 C3 C4 N1 -179.8(2) . . . . ?
N4 C3 C4 N3 -0.4(3) . . . . ?
N4 C5 C6 O5 125.0(3) . . . . ?
N4 C5 C6 C7 5.7(4) . . . . ?
C1 N1 C4 N3 179.8(2) . . . . ?
C1 N1 C4 C3 -0.8(4) . . . . ?
C1 N2 C2 Cl2 176.7(2) . . . . ?
C1 N2 C2 C3 -0.6(4) . . . . ?
C2 N2 C1 Cl1 179.8(2) . . . . ?
C2 N2 C1 N1 -1.2(4) . . . . ?
C2 C3 C4 N1 -0.5(4) . . . . ?
C2 C3 C4 N3 178.9(2) . . . . ?
C3 N4 C5 N3 0.7(3) . . . . ?
C3 N4 C5 C6 -179.7(2) . . . . ?
C4 N1 C1 Cl1 -179.18(18) . . . . ?
C4 N1 C1 N2 1.8(4) . . . . ?
C4 N3 C5 N4 -0.9(3) . . . . ?
C4 N3 C5 C6 179.4(2) . . . . ?
C4 N3 C10 C11 103.2(3) . . . . ?
C5 N3 C4 N1 -179.8(3) . . . . ?
C5 N3 C4 C3 0.7(3) . . . . ?
C5 N3 C10 C11 -75.4(3) . . . . ?
C5 N4 C3 C2 -179.3(3) . . . . ?
C5 N4 C3 C4 -0.2(3) . . . . ?
C5 C6 C7 C8 104.6(4) . . . . ?
C5 C6 C7 C17 142.3(15) . . . . ?
C6 O5 C9 C8 28.2(4) . . . . ?
C6 O5 C9 C17 -10.9(17) . . . . ?
C6 C7 C8 C9 31.0(4) . . . . ?
C6 C7 C17 C9 -28(2) . . . . ?
C7 C8 C9 O5 -37.0(4) . . . . ?
C9 O5 C6 C5 -131.7(3) . . . . ?
C9 O5 C6 C7 -8.2(3) . . . . ?
C10 N3 C4 N1 1.3(4) . . . . ?
C10 N3 C4 C3 -178.1(2) . . . . ?
C10 N3 C5 N4 177.9(2) . . . . ?
C10 N3 C5 C6 -1.8(4) . . . . ?
C10 C11 C12 C13 178.0(2) . . . . ?
C10 C11 C16 C15 -177.7(2) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 C13 0.5(4) . . . . ?

_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 2.629
_oxdiff_exptl_absorpt_empirical_full_min 0.271
