# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_6813-a027-100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2430790'
loop_
_audit_author_name
_audit_author_address
'Zhuo-Ya Mao'
;Shanxi Medical University
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 Cl N O6'
_chemical_formula_sum            'C21 H24 Cl N O6'
_chemical_formula_weight         421.86
_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 0.0033 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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.5201(5)
_cell_length_b                   8.6569(2)
_cell_length_c                   22.7664(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.366(2)
_cell_angle_gamma                90
_cell_volume                     4044.15(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.1860
_cell_measurement_theta_min      1.8010
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
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    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.476
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -36.00   0.50    0.13    --   10.52 -19.00-150.00   76
  2  ω    -12.00  23.00   0.50    0.13    --   10.52 -19.00-150.00   70
  3  ω     28.00  78.00   0.50    0.13    --   10.52  57.00   0.00  100
  4  ω     -8.00  86.00   0.50    0.13    --   10.52  57.00  90.00  188
  5  ω    -53.00   9.00   0.50    0.13    --  -11.30  98.00 160.00  124
  6  ω      2.00  28.00   0.50    0.13    --   10.52 -99.00 120.00   52
  7  ω    -86.00 -46.50   0.50    0.13    --  -11.30 -77.00 -30.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278775000
_diffrn_orient_matrix_UB_12      0.0228580000
_diffrn_orient_matrix_UB_13      -0.0163978000
_diffrn_orient_matrix_UB_21      -0.0140931000
_diffrn_orient_matrix_UB_22      -0.0738520000
_diffrn_orient_matrix_UB_23      0.0045536000
_diffrn_orient_matrix_UB_31      -0.0148000000
_diffrn_orient_matrix_UB_32      0.0271902000
_diffrn_orient_matrix_UB_33      0.0260910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3882
_reflns_number_total             4621
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_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         0.247
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.060
_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)+(0.0383P)²+3.0256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0917
_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:
 C19(H19A,H19B), C18(H18A,H18B), C20(H20A,H20B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C7(H7), C4(H4), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C)
;
_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
Cl1 Cl 0.44099(2) -0.09202(4) 0.31805(2) 0.02215(10) Uani 1 1 d . . . . .
O2 O 0.25999(4) 0.25508(12) 0.31714(4) 0.0204(2) Uani 1 1 d . . . . .
O3 O 0.36764(5) 0.03692(12) 0.43667(4) 0.0220(2) Uani 1 1 d . . . . .
O4 O 0.46709(5) 0.14671(12) 0.44175(4) 0.0237(2) Uani 1 1 d . . . . .
O6 O 0.40465(6) 0.03531(13) 0.20886(4) 0.0277(3) Uani 1 1 d . . . . .
O1 O 0.20816(5) 0.30892(13) 0.40217(5) 0.0281(3) Uani 1 1 d . . . . .
O5 O 0.40740(6) 0.28524(13) 0.23250(4) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.31698(5) 0.35701(14) 0.39216(5) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.37516(6) 0.34813(16) 0.35449(6) 0.0162(3) Uani 1 1 d . . . . .
H9 H 0.361644 0.372411 0.313230 0.019 Uiso 1 1 calc R U . . .
C13 C 0.41407(6) 0.09666(16) 0.30882(6) 0.0171(3) Uani 1 1 d . . . . .
C10 C 0.40193(6) 0.18347(16) 0.35596(6) 0.0164(3) Uani 1 1 d . . . . .
C14 C 0.40821(6) 0.15192(17) 0.24652(6) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.42672(7) 0.46393(16) 0.37323(6) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.25717(7) 0.30634(17) 0.37286(6) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.41690(7) 0.12046(16) 0.41619(6) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.23541(7) 0.29705(17) 0.19049(6) 0.0225(3) Uani 1 1 d . . . . .
H19A H 0.280513 0.319847 0.203520 0.027 Uiso 1 1 calc R U . . .
H19B H 0.209033 0.391561 0.196197 0.027 Uiso 1 1 calc R U . . .
C5 C 0.42783(7) 0.52268(17) 0.43038(6) 0.0232(3) Uani 1 1 d . . . . .
C18 C 0.20780(7) 0.16769(17) 0.22824(6) 0.0236(3) Uani 1 1 d . . . . .
H18A H 0.165624 0.134479 0.211065 0.028 Uiso 1 1 calc R U . . .
H18B H 0.237862 0.078385 0.226547 0.028 Uiso 1 1 calc R U . . .
C1 C 0.47508(7) 0.50410(17) 0.33393(7) 0.0248(3) Uani 1 1 d . . . . .
H1 H 0.473777 0.464953 0.294955 0.030 Uiso 1 1 calc R U . . .
C8 C 0.32369(7) 0.40262(18) 0.45132(6) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.289990 0.378755 0.478259 0.029 Uiso 1 1 calc R U . . .
C20 C 0.23576(7) 0.25562(18) 0.12538(6) 0.0247(3) Uani 1 1 d . . . . .
H20A H 0.255181 0.151746 0.120554 0.030 Uiso 1 1 calc R U . . .
H20B H 0.190261 0.251037 0.110760 0.030 Uiso 1 1 calc R U . . .
C17 C 0.19721(7) 0.20954(18) 0.29196(6) 0.0235(3) Uani 1 1 d . . . . .
H17A H 0.165741 0.295841 0.294905 0.028 Uiso 1 1 calc R U . . .
H17B H 0.179437 0.119802 0.313536 0.028 Uiso 1 1 calc R U . . .
C7 C 0.37603(8) 0.47815(18) 0.47021(6) 0.0265(3) Uani 1 1 d . . . . .
H7 H 0.379736 0.503708 0.510675 0.032 Uiso 1 1 calc R U . . .
C21 C 0.27378(8) 0.37093(19) 0.08846(7) 0.0291(3) Uani 1 1 d . . . . .
H21A H 0.271999 0.339699 0.047104 0.044 Uiso 1 1 calc R U . . .
H21B H 0.319271 0.373368 0.101800 0.044 Uiso 1 1 calc R U . . .
H21C H 0.254538 0.473895 0.092716 0.044 Uiso 1 1 calc R U . . .
C4 C 0.47854(8) 0.62223(18) 0.44680(7) 0.0310(4) Uani 1 1 d . . . . .
H4 H 0.479466 0.664431 0.485317 0.037 Uiso 1 1 calc R U . . .
C2 C 0.52548(8) 0.60140(19) 0.35126(8) 0.0326(4) Uani 1 1 d . . . . .
H2 H 0.558814 0.627842 0.324292 0.039 Uiso 1 1 calc R U . . .
C12 C 0.37655(8) -0.0255(2) 0.49538(6) 0.0290(4) Uani 1 1 d . . . . .
H12A H 0.347322 -0.113794 0.500838 0.044 Uiso 1 1 calc R U . . .
H12B H 0.366502 0.054392 0.524453 0.044 Uiso 1 1 calc R U . . .
H12C H 0.421825 -0.059172 0.500478 0.044 Uiso 1 1 calc R U . . .
C15 C 0.40441(9) 0.0792(2) 0.14724(6) 0.0300(4) Uani 1 1 d . . . . .
H15A H 0.405654 -0.013961 0.122796 0.045 Uiso 1 1 calc R U . . .
H15B H 0.442682 0.143168 0.139059 0.045 Uiso 1 1 calc R U . . .
H15C H 0.364725 0.137846 0.138315 0.045 Uiso 1 1 calc R U . . .
C3 C 0.52710(8) 0.65976(19) 0.40781(8) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.561712 0.725749 0.419762 0.042 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 C13 1.7366(14) . ?
O2 C16 1.3455(17) . ?
O2 C17 1.4609(16) . ?
O3 C11 1.3297(17) . ?
O3 C12 1.4521(17) . ?
O4 C11 1.2015(17) . ?
O6 C14 1.3261(17) . ?
O6 C15 1.4533(17) . ?
O1 C16 1.2106(17) . ?
O5 C14 1.1975(18) . ?
N1 C9 1.4766(17) . ?
N1 C16 1.3729(18) . ?
N1 C8 1.4093(18) . ?
C9 H9 1.0000 . ?
C9 C10 1.5279(19) . ?
C9 C6 1.5168(19) . ?
C13 C10 1.3349(19) . ?
C13 C14 1.5009(19) . ?
C10 C11 1.5057(19) . ?
C6 C5 1.397(2) . ?
C6 C1 1.385(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.523(2) . ?
C19 C20 1.525(2) . ?
C5 C7 1.454(2) . ?
C5 C4 1.400(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.512(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.327(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C7 H7 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3 0.9500 . ?

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
C16 O2 C17 114.58(10) . . ?
C11 O3 C12 115.70(11) . . ?
C14 O6 C15 115.16(12) . . ?
C16 N1 C9 121.46(11) . . ?
C16 N1 C8 118.49(12) . . ?
C8 N1 C9 119.68(11) . . ?
N1 C9 H9 108.3 . . ?
N1 C9 C10 109.13(11) . . ?
N1 C9 C6 111.55(11) . . ?
C10 C9 H9 108.3 . . ?
C6 C9 H9 108.3 . . ?
C6 C9 C10 111.13(11) . . ?
C10 C13 Cl1 119.55(11) . . ?
C10 C13 C14 124.47(13) . . ?
C14 C13 Cl1 115.95(10) . . ?
C13 C10 C9 125.21(12) . . ?
C13 C10 C11 119.35(13) . . ?
C11 C10 C9 115.41(11) . . ?
O6 C14 C13 111.85(12) . . ?
O5 C14 O6 124.11(13) . . ?
O5 C14 C13 124.05(12) . . ?
C5 C6 C9 120.66(13) . . ?
C1 C6 C9 119.05(12) . . ?
C1 C6 C5 120.19(13) . . ?
O2 C16 N1 111.31(11) . . ?
O1 C16 O2 124.51(13) . . ?
O1 C16 N1 124.18(13) . . ?
O3 C11 C10 111.42(11) . . ?
O4 C11 O3 125.75(13) . . ?
O4 C11 C10 122.81(13) . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.31(12) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C6 C5 C7 118.47(13) . . ?
C6 C5 C4 118.73(15) . . ?
C4 C5 C7 122.80(14) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C17 C18 C19 114.92(12) . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.27(15) . . ?
C2 C1 H1 119.9 . . ?
N1 C8 H8 119.3 . . ?
C7 C8 N1 121.46(14) . . ?
C7 C8 H8 119.3 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.82(13) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
O2 C17 C18 108.02(11) . . ?
O2 C17 H17A 110.1 . . ?
O2 C17 H17B 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C5 C7 H7 119.3 . . ?
C8 C7 C5 121.48(13) . . ?
C8 C7 H7 119.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.82(15) . . ?
C3 C4 H4 119.6 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.95(16) . . ?
C3 C2 H2 120.0 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C3 C2 120.03(15) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 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
Cl1 C13 C10 C9 -177.05(10) . . . . ?
Cl1 C13 C10 C11 4.86(17) . . . . ?
Cl1 C13 C14 O6 19.97(15) . . . . ?
Cl1 C13 C14 O5 -159.44(12) . . . . ?
N1 C9 C10 C13 126.87(14) . . . . ?
N1 C9 C10 C11 -54.97(14) . . . . ?
N1 C9 C6 C5 22.58(18) . . . . ?
N1 C9 C6 C1 -161.13(12) . . . . ?
N1 C8 C7 C5 2.4(2) . . . . ?
C9 N1 C16 O2 -1.70(18) . . . . ?
C9 N1 C16 O1 178.92(13) . . . . ?
C9 N1 C8 C7 19.1(2) . . . . ?
C9 C10 C11 O3 95.76(13) . . . . ?
C9 C10 C11 O4 -83.08(16) . . . . ?
C9 C6 C5 C7 -4.0(2) . . . . ?
C9 C6 C5 C4 176.26(13) . . . . ?
C9 C6 C1 C2 -175.46(13) . . . . ?
C13 C10 C11 O3 -85.96(15) . . . . ?
C13 C10 C11 O4 95.19(17) . . . . ?
C10 C9 C6 C5 -99.45(15) . . . . ?
C10 C9 C6 C1 76.85(16) . . . . ?
C10 C13 C14 O6 -162.03(13) . . . . ?
C10 C13 C14 O5 18.6(2) . . . . ?
C14 C13 C10 C9 5.0(2) . . . . ?
C14 C13 C10 C11 -173.08(12) . . . . ?
C6 C9 C10 C13 -109.71(15) . . . . ?
C6 C9 C10 C11 68.45(14) . . . . ?
C6 C5 C7 C8 -9.8(2) . . . . ?
C6 C5 C4 C3 -1.1(2) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C16 O2 C17 C18 175.43(12) . . . . ?
C16 N1 C9 C10 -79.88(15) . . . . ?
C16 N1 C9 C6 156.95(12) . . . . ?
C16 N1 C8 C7 -167.68(14) . . . . ?
C19 C18 C17 O2 -59.51(16) . . . . ?
C5 C6 C1 C2 0.9(2) . . . . ?
C5 C4 C3 C2 1.3(2) . . . . ?
C18 C19 C20 C21 -169.96(12) . . . . ?
C1 C6 C5 C7 179.77(13) . . . . ?
C1 C6 C5 C4 0.0(2) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C8 N1 C9 C10 93.16(14) . . . . ?
C8 N1 C9 C6 -30.02(17) . . . . ?
C8 N1 C16 O2 -174.81(12) . . . . ?
C8 N1 C16 O1 5.8(2) . . . . ?
C20 C19 C18 C17 -171.74(12) . . . . ?
C17 O2 C16 O1 3.6(2) . . . . ?
C17 O2 C16 N1 -175.77(12) . . . . ?
C7 C5 C4 C3 179.16(14) . . . . ?
C4 C5 C7 C8 169.92(15) . . . . ?
C12 O3 C11 O4 0.5(2) . . . . ?
C12 O3 C11 C10 -178.29(12) . . . . ?
C15 O6 C14 O5 4.4(2) . . . . ?
C15 O6 C14 C13 -175.04(12) . . . . ?

_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 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.890
