# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_20230621-mdl-zx-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2277398'
loop_
_audit_author_name
_audit_author_address
'Dong-Liang Mo'
;Guangxi Normal University
China
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 Cl2 N3 O'
_chemical_formula_sum            'C17 H11 Cl2 N3 O'
_chemical_formula_weight         344.19
_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 0.0181 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                   14.9897(4)
_cell_length_b                   4.88490(10)
_cell_length_c                   21.3648(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.901(3)
_cell_angle_gamma                90
_cell_volume                     1488.66(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6403
_cell_measurement_temperature    297.69(10)
_cell_measurement_theta_max      77.2330
_cell_measurement_theta_min      3.1110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9563
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.464
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.69(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 158.00   0.50    2.10    --  108.37  21.00  99.00  124
  2  ω     55.00  80.00   0.50    0.88    --   48.32  21.00  99.00   50
  3  ω    -18.00   7.00   0.50    0.88    --   48.32 -21.00 -67.00   50
  4  ω     44.00  71.00   0.50    2.10    --  108.37 -77.00-150.00   54
  5  ω     78.00 104.00   0.50    2.10    --  108.37 -77.00-150.00   52
  6  ω     36.00  61.00   0.50    2.10    --  108.37 -57.00 -90.00   50
  7  ω     39.00  66.00   0.50    2.10    --  108.37 -57.00 -60.00   54
  8  ω     37.00  62.00   0.50    2.10    --  108.37 -57.00  90.00   50
  9  ω     40.00  66.00   0.50    2.10    --  108.37 -57.00 120.00   52
 10  ω     60.00 103.00   0.50    2.10    --  108.37 -99.00  90.00   86
 11  ω    -27.00  16.00   0.50    0.88    --  -48.32  21.00  99.00   86
 12  ω     -6.00  27.00   0.50    0.88    --  -48.32  19.00 120.00   66
 13  ω    -27.00  25.00   0.50    0.88    --  -48.32  19.00-120.00  104
 14  ω    -66.00 -19.00   0.50    2.10    --  -91.75  57.00 -90.00   94
 15  ω    -54.00 -21.00   0.50    2.10    --  -91.75  77.00-150.00   66
 16  ω    -64.00 -19.00   0.50    2.10    --  -91.75  57.00-180.00   90
 17  ω    -99.00 -70.00   0.50    2.10    --  -91.75  77.00-150.00   58
 18  ω    -64.00 -35.00   0.50    2.10    --  -91.75  57.00  60.00   58
 19  ω    -56.00 -22.00   0.50    2.10    --  -91.75  57.00  90.00   68
 20  ω    -85.00 -30.00   0.50    2.10    --  -91.75 125.00 150.00  110
 21  ω   -123.00 -38.00   0.50    0.88    --  -48.32 -21.00 -67.00  170
 22  ω   -112.00 -86.00   0.50    0.88    --  -48.32 -37.00-150.00   52
 23  ω   -134.00 -81.00   0.50    2.10    --  -91.75 -21.00 -67.00  106
 24  ω   -151.00 -79.00   0.50    2.10    --  -91.75 -19.00   0.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0025179000
_diffrn_orient_matrix_UB_12      -0.0855163000
_diffrn_orient_matrix_UB_13      -0.0688321000
_diffrn_orient_matrix_UB_21      -0.1076610000
_diffrn_orient_matrix_UB_22      -0.0256750000
_diffrn_orient_matrix_UB_23      -0.0232738000
_diffrn_orient_matrix_UB_31      -0.0084411000
_diffrn_orient_matrix_UB_32      0.3024576000
_diffrn_orient_matrix_UB_33      -0.0214455000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2442
_reflns_number_total             2880
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+0.5096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1003
_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:
 C009(H009), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00C)
;
_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
Cl01 Cl 0.41454(4) 0.61313(11) 0.71081(3) 0.04949(17) Uani 1 1 d . . . . .
Cl02 Cl 0.33840(5) 1.00988(13) 0.78013(3) 0.05776(19) Uani 1 1 d . . . . .
N003 N 0.29444(11) 0.5615(3) 0.48319(8) 0.0346(3) Uani 1 1 d . . . . .
O004 O 0.38417(11) 0.3199(4) 0.43372(8) 0.0558(4) Uani 1 1 d . . . . .
N005 N 0.28837(10) 0.8799(3) 0.58730(7) 0.0346(3) Uani 1 1 d . . . . .
N006 N 0.12839(11) 0.5234(3) 0.45033(8) 0.0398(4) Uani 1 1 d . . . . .
C007 C 0.20615(13) 0.6260(4) 0.48722(9) 0.0347(4) Uani 1 1 d . . . . .
C008 C 0.20357(13) 0.8242(4) 0.53829(9) 0.0350(4) Uani 1 1 d . . . . .
C009 C 0.37389(13) 0.7119(4) 0.52008(9) 0.0369(4) Uani 1 1 d . . . . .
H009 H 0.428687 0.701732 0.508426 0.044 Uiso 1 1 calc R U . . .
C00A C 0.28228(13) 0.9785(4) 0.64836(10) 0.0361(4) Uani 1 1 d . . . . .
C00B C 0.37261(13) 0.8664(4) 0.57064(9) 0.0349(4) Uani 1 1 d . . . . .
C00C C 0.21959(14) 0.2419(4) 0.39769(9) 0.0396(4) Uani 1 1 d . . . . .
C00D C 0.13402(14) 0.3295(4) 0.40443(9) 0.0396(4) Uani 1 1 d . . . . .
C00E C 0.30614(14) 0.3666(4) 0.43763(10) 0.0394(4) Uani 1 1 d . . . . .
C00F C 0.33827(14) 0.8805(4) 0.70537(10) 0.0393(4) Uani 1 1 d . . . . .
C00G C 0.12456(14) 0.9490(5) 0.54019(11) 0.0463(5) Uani 1 1 d . . . . .
H00G H 0.067319 0.904250 0.509700 0.056 Uiso 1 1 calc R U . . .
C00H C 0.45250(14) 1.0502(4) 0.60511(11) 0.0427(5) Uani 1 1 d . . . . .
H00A H 0.432553 1.237607 0.598424 0.064 Uiso 1 1 calc R U . . .
H00B H 0.503629 1.020968 0.587700 0.064 Uiso 1 1 calc R U . . .
H00C H 0.472544 1.009911 0.651331 0.064 Uiso 1 1 calc R U . . .
C00I C 0.20604(15) 1.1718(4) 0.64217(11) 0.0459(5) Uani 1 1 d . . . . .
H00I H 0.210364 1.305980 0.673852 0.055 Uiso 1 1 calc R U . . .
C00J C 0.22165(18) 0.0389(5) 0.35200(11) 0.0494(5) Uani 1 1 d . . . . .
H00J H 0.278681 -0.019751 0.348017 0.059 Uiso 1 1 calc R U . . .
C00K C 0.12920(16) 1.1510(5) 0.58939(12) 0.0506(5) Uani 1 1 d . . . . .
H00K H 0.078866 1.268746 0.584938 0.061 Uiso 1 1 calc R U . . .
C00L C 0.05077(16) 0.2121(5) 0.36393(11) 0.0507(5) Uani 1 1 d . . . . .
H00L H -0.006786 0.269356 0.367239 0.061 Uiso 1 1 calc R U . . .
C00M C 0.13945(19) -0.0738(5) 0.31305(12) 0.0562(6) Uani 1 1 d . . . . .
H00M H 0.140695 -0.207801 0.282418 0.067 Uiso 1 1 calc R U . . .
C00N C 0.05432(19) 0.0127(5) 0.31944(12) 0.0582(6) Uani 1 1 d . . . . .
H00N H -0.001089 -0.065699 0.293170 0.070 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
Cl01 C00F 1.716(2) . ?
Cl02 C00F 1.717(2) . ?
N003 C007 1.389(2) . ?
N003 C009 1.415(2) . ?
N003 C00E 1.410(2) . ?
O004 C00E 1.220(2) . ?
N005 C008 1.403(2) . ?
N005 C00A 1.420(2) . ?
N005 C00B 1.415(2) . ?
N006 C007 1.291(3) . ?
N006 C00D 1.384(3) . ?
C007 C008 1.468(3) . ?
C008 C00G 1.344(3) . ?
C009 H009 0.9300 . ?
C009 C00B 1.323(3) . ?
C00A C00F 1.337(3) . ?
C00A C00I 1.457(3) . ?
C00B C00H 1.497(3) . ?
C00C C00D 1.401(3) . ?
C00C C00E 1.450(3) . ?
C00C C00J 1.399(3) . ?
C00D C00L 1.404(3) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.428(3) . ?
C00H H00A 0.9600 . ?
C00H H00B 0.9600 . ?
C00H H00C 0.9600 . ?
C00I H00I 0.9300 . ?
C00I C00K 1.345(3) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.372(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.374(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.390(4) . ?
C00N H00N 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
C007 N003 C009 120.16(15) . . ?
C007 N003 C00E 121.27(16) . . ?
C00E N003 C009 118.23(15) . . ?
C008 N005 C00A 116.88(15) . . ?
C008 N005 C00B 118.50(15) . . ?
C00B N005 C00A 124.15(16) . . ?
C007 N006 C00D 117.26(16) . . ?
N003 C007 C008 116.05(16) . . ?
N006 C007 N003 124.94(17) . . ?
N006 C007 C008 119.01(16) . . ?
N005 C008 C007 117.25(15) . . ?
C00G C008 N005 119.62(18) . . ?
C00G C008 C007 123.13(18) . . ?
N003 C009 H009 119.0 . . ?
C00B C009 N003 122.02(17) . . ?
C00B C009 H009 119.0 . . ?
N005 C00A C00I 114.01(17) . . ?
C00F C00A N005 121.05(17) . . ?
C00F C00A C00I 124.73(18) . . ?
N005 C00B C00H 119.29(16) . . ?
C009 C00B N005 118.04(17) . . ?
C009 C00B C00H 122.27(17) . . ?
C00D C00C C00E 119.55(18) . . ?
C00J C00C C00D 120.4(2) . . ?
C00J C00C C00E 120.07(19) . . ?
N006 C00D C00C 122.60(18) . . ?
N006 C00D C00L 118.67(19) . . ?
C00C C00D C00L 118.72(19) . . ?
N003 C00E C00C 114.28(17) . . ?
O004 C00E N003 119.93(19) . . ?
O004 C00E C00C 125.78(18) . . ?
Cl01 C00F Cl02 114.00(12) . . ?
C00A C00F Cl01 123.54(15) . . ?
C00A C00F Cl02 122.45(16) . . ?
C008 C00G H00G 120.3 . . ?
C008 C00G C00K 119.5(2) . . ?
C00K C00G H00G 120.3 . . ?
C00B C00H H00A 109.5 . . ?
C00B C00H H00B 109.5 . . ?
C00B C00H H00C 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00A C00I H00I 120.9 . . ?
C00K C00I C00A 118.21(19) . . ?
C00K C00I H00I 120.9 . . ?
C00C C00J H00J 120.0 . . ?
C00M C00J C00C 120.0(2) . . ?
C00M C00J H00J 120.0 . . ?
C00G C00K H00K 119.8 . . ?
C00I C00K C00G 120.31(19) . . ?
C00I C00K H00K 119.8 . . ?
C00D C00L H00L 120.0 . . ?
C00N C00L C00D 120.0(2) . . ?
C00N C00L H00L 120.0 . . ?
C00J C00M H00M 120.0 . . ?
C00J C00M C00N 119.9(2) . . ?
C00N C00M H00M 120.0 . . ?
C00L C00N C00M 121.0(2) . . ?
C00L C00N H00N 119.5 . . ?
C00M C00N H00N 119.5 . . ?

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
N003 C007 C008 N005 -14.6(2) . . . . ?
N003 C007 C008 C00G 166.15(19) . . . . ?
N003 C009 C00B N005 -0.3(3) . . . . ?
N003 C009 C00B C00H -172.97(18) . . . . ?
N005 C008 C00G C00K 4.4(3) . . . . ?
N005 C00A C00F Cl01 -5.5(3) . . . . ?
N005 C00A C00F Cl02 175.65(14) . . . . ?
N005 C00A C00I C00K 28.4(3) . . . . ?
N006 C007 C008 N005 164.71(17) . . . . ?
N006 C007 C008 C00G -14.5(3) . . . . ?
N006 C00D C00L C00N -177.9(2) . . . . ?
C007 N003 C009 C00B 17.3(3) . . . . ?
C007 N003 C00E O004 177.74(18) . . . . ?
C007 N003 C00E C00C -1.0(3) . . . . ?
C007 N006 C00D C00C 0.7(3) . . . . ?
C007 N006 C00D C00L 179.44(19) . . . . ?
C007 C008 C00G C00K -176.4(2) . . . . ?
C008 N005 C00A C00F 135.8(2) . . . . ?
C008 N005 C00A C00I -39.2(2) . . . . ?
C008 N005 C00B C009 -24.3(3) . . . . ?
C008 N005 C00B C00H 148.64(18) . . . . ?
C008 C00G C00K C00I -15.5(4) . . . . ?
C009 N003 C007 N006 171.72(18) . . . . ?
C009 N003 C007 C008 -9.0(2) . . . . ?
C009 N003 C00E O004 4.4(3) . . . . ?
C009 N003 C00E C00C -174.33(16) . . . . ?
C00A N005 C008 C007 -155.86(17) . . . . ?
C00A N005 C008 C00G 23.4(3) . . . . ?
C00A N005 C00B C009 163.78(18) . . . . ?
C00A N005 C00B C00H -23.3(3) . . . . ?
C00A C00I C00K C00G -1.8(3) . . . . ?
C00B N005 C008 C007 31.6(2) . . . . ?
C00B N005 C008 C00G -149.14(19) . . . . ?
C00B N005 C00A C00F -52.1(3) . . . . ?
C00B N005 C00A C00I 132.92(19) . . . . ?
C00C C00D C00L C00N 0.9(3) . . . . ?
C00C C00J C00M C00N -0.5(4) . . . . ?
C00D N006 C007 N003 1.6(3) . . . . ?
C00D N006 C007 C008 -177.60(17) . . . . ?
C00D C00C C00E N003 3.1(3) . . . . ?
C00D C00C C00E O004 -175.5(2) . . . . ?
C00D C00C C00J C00M 0.6(3) . . . . ?
C00D C00L C00N C00M -0.8(4) . . . . ?
C00E N003 C007 N006 -1.5(3) . . . . ?
C00E N003 C007 C008 177.77(17) . . . . ?
C00E N003 C009 C00B -169.30(18) . . . . ?
C00E C00C C00D N006 -3.2(3) . . . . ?
C00E C00C C00D C00L 178.11(18) . . . . ?
C00E C00C C00J C00M -178.3(2) . . . . ?
C00F C00A C00I C00K -146.4(2) . . . . ?
C00I C00A C00F Cl01 168.99(16) . . . . ?
C00I C00A C00F Cl02 -9.9(3) . . . . ?
C00J C00C C00D N006 177.89(19) . . . . ?
C00J C00C C00D C00L -0.8(3) . . . . ?
C00J C00C C00E N003 -177.95(18) . . . . ?
C00J C00C C00E O004 3.4(3) . . . . ?
C00J C00M C00N C00L 0.6(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 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.775
