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

data_20210309-wz436
_database_code_depnum_ccdc_archive 'CCDC 2121717'
loop_
_audit_author_name
_audit_author_address
'Rong Zeng'
;Third Military Medical University
China
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C27 H19 N O4'
_chemical_formula_sum            'C28 H20 Cl3 N O4'
_chemical_formula_weight         540.80
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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                   10.4027(7)
_cell_length_b                   11.0987(7)
_cell_length_c                   12.0924(9)
_cell_angle_alpha                87.255(6)
_cell_angle_beta                 73.730(6)
_cell_angle_gamma                70.545(6)
_cell_volume                     1262.12(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.7420
_cell_measurement_theta_min      3.8770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9747
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  87.00   1.00    2.87    --   18.74  19.00   0.00  111
  2  ω    -10.00  43.00   1.00    2.87    --   18.74  77.00 150.00   53
  3  ω     44.00  76.00   1.00    2.87    --   18.74-135.00 -18.00   32
  4  ω      2.00  87.00   1.00    2.87    --   18.74  57.00  60.00   85
  5  ω    -46.00  46.00   1.00    2.87    --  -18.97  77.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0050501000
_diffrn_orient_matrix_UB_12      0.0097894000
_diffrn_orient_matrix_UB_13      -0.0592471000
_diffrn_orient_matrix_UB_21      0.0650235000
_diffrn_orient_matrix_UB_22      -0.0517769000
_diffrn_orient_matrix_UB_23      -0.0152602000
_diffrn_orient_matrix_UB_31      -0.0377135000
_diffrn_orient_matrix_UB_32      -0.0427651000
_diffrn_orient_matrix_UB_33      0.0000413000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4071
_reflns_number_total             5743
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.248
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.034
_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)+(0.1060P)²+2.0682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2279
_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:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C8(H8), C17(H17), C11(H11), C20(H20), C9(H9), C10(H10), C18(H18),
 C19(H19), C24(H24), C28(H28), C27(H27), C26(H26), C25(H25)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Cl3 Cl 0.28095(19) 0.62481(15) 0.71227(13) 0.0752(5) Uani 1 1 d . . . . .
Cl2 Cl 0.02716(14) 0.60330(16) 0.68116(14) 0.0793(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2965(2) 0.49053(13) 0.51200(12) 0.0924(6) Uani 1 1 d . . . . .
O3 O 0.6709(2) 0.8229(2) 0.40464(18) 0.0207(5) Uani 1 1 d . . . . .
O1 O 0.1048(2) 0.9138(2) 0.28324(19) 0.0239(5) Uani 1 1 d . . . . .
O4 O 0.3742(2) 0.8859(2) 0.0811(2) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.0583(3) 0.8306(3) 0.4567(2) 0.0371(6) Uani 1 1 d . . . . .
N1 N 0.3052(3) 0.8545(2) 0.4785(2) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.4934(3) 0.8475(3) 0.5752(3) 0.0192(6) Uani 1 1 d . . . . .
C13 C 0.5486(3) 0.8278(3) 0.3795(3) 0.0184(6) Uani 1 1 d . . . . .
C21 C 0.3968(3) 0.8284(3) 0.2687(2) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.2875(3) 0.8488(3) 0.3730(3) 0.0184(6) Uani 1 1 d . . . . .
C6 C 0.4358(3) 0.8448(3) 0.4797(2) 0.0179(6) Uani 1 1 d . . . . .
C15 C 0.6646(3) 0.7844(3) 0.1692(3) 0.0181(6) Uani 1 1 d . . . . .
C12 C 0.6356(3) 0.8349(3) 0.5245(3) 0.0195(6) Uani 1 1 d . . . . .
C16 C 0.6738(3) 0.8564(3) 0.0716(3) 0.0201(6) Uani 1 1 d . . . . .
H16 H 0.5954 0.9248 0.0652 0.024 Uiso 1 1 calc R . . . .
C14 C 0.5358(3) 0.8158(3) 0.2696(2) 0.0172(6) Uani 1 1 d . . . . .
C4 C 0.1377(3) 0.8628(3) 0.3770(3) 0.0224(6) Uani 1 1 d . . . . .
C8 C 0.4411(3) 0.8586(3) 0.6953(3) 0.0238(6) Uani 1 1 d . . . . .
H8 H 0.3466 0.8676 0.7313 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3709(3) 0.8073(3) 0.1545(3) 0.0196(6) Uani 1 1 d . . . . .
C17 C 0.8013(3) 0.8258(3) -0.0170(3) 0.0256(7) Uani 1 1 d . . . . .
H17 H 0.8076 0.8745 -0.0819 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7299(3) 0.8323(3) 0.5857(3) 0.0243(6) Uani 1 1 d . . . . .
H11 H 0.8242 0.8238 0.5494 0.029 Uiso 1 1 calc R . . . .
C20 C 0.7835(3) 0.6815(3) 0.1767(3) 0.0231(6) Uani 1 1 d . . . . .
H20 H 0.7783 0.6329 0.2417 0.028 Uiso 1 1 calc R . . . .
C9 C 0.5328(4) 0.8558(3) 0.7590(3) 0.0257(7) Uani 1 1 d . . . . .
H9 H 0.4998 0.8624 0.8391 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3477(3) 0.6859(3) 0.1357(3) 0.0225(6) Uani 1 1 d . . . . .
C10 C 0.6755(4) 0.8430(3) 0.7048(3) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.7350 0.8418 0.7500 0.032 Uiso 1 1 calc R . . . .
C18 C 0.9178(4) 0.7235(3) -0.0083(3) 0.0302(7) Uani 1 1 d . . . . .
H18 H 1.0022 0.7032 -0.0675 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9091(3) 0.6511(3) 0.0883(3) 0.0290(7) Uani 1 1 d . . . . .
H19 H 0.9875 0.5821 0.0939 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3566(4) 0.5916(3) 0.2158(3) 0.0302(7) Uani 1 1 d . . . . .
H24 H 0.3764 0.6044 0.2838 0.036 Uiso 1 1 calc R . . . .
C28 C 0.3184(4) 0.6645(3) 0.0334(3) 0.0294(7) Uani 1 1 d . . . . .
H28 H 0.3122 0.7266 -0.0211 0.035 Uiso 1 1 calc R . . . .
C3 C -0.0343(3) 0.9194(4) 0.2735(3) 0.0307(7) Uani 1 1 d . . . . .
H3A H -0.1097 0.9731 0.3360 0.037 Uiso 1 1 calc R . . . .
H3B H -0.0418 0.8344 0.2766 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2987(4) 0.5511(4) 0.0136(3) 0.0376(9) Uani 1 1 d . . . . .
H27 H 0.2796 0.5369 -0.0544 0.045 Uiso 1 1 calc R . . . .
C2 C -0.0449(4) 0.9745(4) 0.1595(3) 0.0384(9) Uani 1 1 d . . . . .
H2A H 0.0348 0.9244 0.0992 0.058 Uiso 1 1 calc GR . . . .
H2B H -0.0452 1.0611 0.1601 0.058 Uiso 1 1 calc GR . . . .
H2C H -0.1313 0.9735 0.1462 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.3072(4) 0.4592(4) 0.0942(4) 0.0405(9) Uani 1 1 d . . . . .
H26 H 0.2932 0.3834 0.0804 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3361(4) 0.4783(4) 0.1949(4) 0.0398(9) Uani 1 1 d . . . . .
H25 H 0.3419 0.4156 0.2489 0.048 Uiso 1 1 calc R . . . .
C1 C 0.1921(5) 0.6173(4) 0.6087(4) 0.0429(10) Uani 1 1 d . . . . .
H1 H 0.1770 0.6967 0.5673 0.051 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
Cl3 C1 1.772(5) . ?
Cl2 C1 1.749(4) . ?
Cl1 C1 1.719(4) . ?
O3 C13 1.373(3) . ?
O3 C12 1.393(4) . ?
O1 C4 1.323(4) . ?
O1 C3 1.465(4) . ?
O4 C22 1.216(4) . ?
O2 C4 1.206(4) . ?
N1 C5 1.347(4) . ?
N1 C6 1.330(4) . ?
C7 C6 1.448(4) . ?
C7 C12 1.395(4) . ?
C7 C8 1.396(4) . ?
C13 C6 1.400(4) . ?
C13 C14 1.389(4) . ?
C21 C5 1.410(4) . ?
C21 C14 1.409(4) . ?
C21 C22 1.522(4) . ?
C5 C4 1.500(4) . ?
C15 C16 1.392(4) . ?
C15 C14 1.486(4) . ?
C15 C20 1.399(4) . ?
C12 C11 1.377(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C22 C23 1.484(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(5) . ?
C23 C24 1.390(5) . ?
C23 C28 1.402(4) . ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.499(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.374(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C1 H1 0.9800 . ?

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
C13 O3 C12 105.6(2) . . ?
C4 O1 C3 115.9(2) . . ?
C6 N1 C5 115.3(2) . . ?
C12 C7 C6 105.1(3) . . ?
C12 C7 C8 119.0(3) . . ?
C8 C7 C6 135.8(3) . . ?
O3 C13 C6 111.4(3) . . ?
O3 C13 C14 125.4(3) . . ?
C14 C13 C6 123.2(3) . . ?
C5 C21 C22 120.9(2) . . ?
C14 C21 C5 120.3(3) . . ?
C14 C21 C22 118.5(3) . . ?
N1 C5 C21 124.6(3) . . ?
N1 C5 C4 112.8(3) . . ?
C21 C5 C4 122.5(3) . . ?
N1 C6 C7 130.7(3) . . ?
N1 C6 C13 123.2(3) . . ?
C13 C6 C7 106.2(2) . . ?
C16 C15 C14 123.0(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 C14 117.8(3) . . ?
O3 C12 C7 111.7(2) . . ?
C11 C12 O3 124.3(3) . . ?
C11 C12 C7 124.0(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C13 C14 C21 113.4(3) . . ?
C13 C14 C15 119.5(3) . . ?
C21 C14 C15 127.1(3) . . ?
O1 C4 C5 111.8(2) . . ?
O2 C4 O1 124.8(3) . . ?
O2 C4 C5 123.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 H8 120.8 . . ?
O4 C22 C21 120.4(3) . . ?
O4 C22 C23 122.3(3) . . ?
C23 C22 C21 117.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C12 C11 H11 122.1 . . ?
C12 C11 C10 115.8(3) . . ?
C10 C11 H11 122.1 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 C28 118.9(3) . . ?
C28 C23 C22 119.2(3) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
O1 C3 H3A 110.5 . . ?
O1 C3 H3B 110.5 . . ?
O1 C3 C2 106.3(3) . . ?
H3A C3 H3B 108.7 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27 C26 H26 119.7 . . ?
C27 C26 C25 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
Cl3 C1 H1 109.0 . . ?
Cl2 C1 Cl3 108.4(2) . . ?
Cl2 C1 H1 109.0 . . ?
Cl1 C1 Cl3 109.0(2) . . ?
Cl1 C1 Cl2 112.4(3) . . ?
Cl1 C1 H1 109.0 . . ?

_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 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.853
