# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_56
_database_code_depnum_ccdc_archive 'CCDC 2219621'
loop_
_audit_author_name
_audit_author_address
TTF-PDA
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H4 Cl4 O6, 2(C6 H4 S4), C4 H8 O'
_chemical_formula_sum            'C40 H20 Cl4 O7 S8'
_chemical_formula_weight         1010.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O N H S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2922 0.4242 '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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.9065(3)
_cell_length_b                   15.4002(3)
_cell_length_c                   7.39430(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2039.08(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34780
_cell_measurement_temperature    298
_cell_measurement_theta_max      60.6520
_cell_measurement_theta_min      2.1140
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    4.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 5 0.1803
4 -11 0 0.0416
-1 -2 -5 0.2260
-4 11 0 0.0367
0 -3 5 0.1783
12 -4 0 0.0448
0 2 -5 0.2335
-13 4 0 0.0435
10 8 0 0.0969
10 8 -1 0.0246
-8 9 0 0.1438
-8 9 0 0.0502

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.5194 0.6167 5.4755 0.1345 -0.3266 0.9356
4.3056 -10.8884 0.1106 -0.3581 0.8620 0.3587
-0.8416 -2.2819 -5.3986 -0.1881 0.4554 -0.8702
-4.2479 10.9061 0.0902 0.3629 -0.8736 -0.3243
0.3940 -2.5530 5.3794 0.1969 -0.0482 0.9792
12.4619 -4.1164 0.2882 -0.9092 0.2173 0.3552
0.0863 2.4074 -5.3973 -0.2332 0.0569 -0.9708
-12.5539 3.9327 0.1840 0.9358 -0.2237 -0.2723
9.9053 7.7255 -0.1336 -0.6870 -0.7248 -0.0510
9.5901 7.9355 -0.5567 -0.6819 -0.7193 -0.1329
-7.7638 9.3636 -0.0219 0.6053 -0.7085 -0.3628
-7.7573 9.3419 -0.3316 0.5911 -0.6920 -0.4145

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            59114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.918
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  98.00   0.50    1.00    --   73.84-111.00 -43.00  126
  2  ω     87.00 126.00   0.50    1.00    --   73.84 111.00  51.00   78
  3  ω    -98.00 -72.00   0.50    1.00    --  -75.09 111.00  51.00   52
  4  ω   -137.00 -86.00   0.50    1.00    --  -75.09-111.00 -43.00  102
  5  ω    -16.00  33.00   0.50    0.50    --   -0.62  19.00-150.00   98
  6  ω     39.00  75.00   0.50    0.50    --   -0.62  19.00-150.00   72
  7  ω    -14.00  62.00   0.50    0.50    --   -0.62  38.00  60.00  152
  8  ω    -21.00   4.00   0.50    0.50    --   14.00 101.00 149.33   50
  9  ω    -31.00  41.00   0.50    0.50    --   26.00 -49.00  -2.72  144
 10  ω     -2.00  23.00   0.50    0.50    --   30.00  95.00 167.79   50
 11  ω      8.00  33.00   0.50    1.00    --   38.00  90.00  32.40   50
 12  ω     13.00  38.00   0.50    1.00    --   42.00  89.00-176.14   50
 13  ω     13.00  38.00   0.50    1.00    --   42.00  91.00  76.02   50
 14  ω     23.00  63.00   0.50    1.00    --   46.00  76.00-108.17   80
 15  ω     86.00 117.00   0.50    1.00    --   46.00  76.00-108.17   62
 16  ω     26.00  88.00   0.50    1.00    --   50.00  78.00 -23.79  124
 17  ω     31.00  64.00   0.50    1.00    --   54.00  75.00 -53.69   66
 18  ω     30.00  56.00   0.50    1.00    --   54.00  77.00 104.22   52
 19  ω     72.00 122.00   0.50    1.00    --   54.00  77.00 104.22  100
 20  ω     32.00  73.00   0.50    1.00    --   54.00  74.00  37.25   82
 21  ω     34.00  64.00   0.50    1.00    --   58.00  78.00  52.08   60
 22  ω     35.00  60.00   0.50    1.00    --   58.00  76.00 127.25   50
 23  ω    101.00 129.00   0.50    1.00    --   58.00  76.00 127.25   56
 24  ω     38.00  63.00   0.50    1.00    --   62.00  78.00-165.15   50
 25  ω     38.00  75.00   0.50    1.00    --   62.00  77.00 -99.25   74
 26  ω     89.00 128.00   0.50    1.00    --   66.00  77.00 169.38   78
 27  ω     42.00  67.00   0.50    1.00    --   66.00  77.00 -22.27   50
 28  ω     82.00 108.00   0.50    1.00    --   66.00  77.00 137.85   52
 29  ω    114.00 139.00   0.50    1.00    --   66.00  77.00 -22.27   50
 30  ω    114.00 139.00   0.50    1.00    --   66.00  76.00-118.29   50
 31  ω     43.00  78.00   0.50    1.00    --   66.00  76.00-118.29   70
 32  ω     42.00  69.00   0.50    1.00    --   66.00  77.00 169.38   54
 33  ω     42.00  69.00   0.50    1.00    --   66.00  77.00 137.85   54
 34  ω    101.00 140.00   0.50    1.00    --   70.00  78.00 -21.11   78
 35  ω     46.00  78.00   0.50    1.00    --   70.00  78.00 -21.11   64
 36  ω     46.00 137.00   0.50    1.00    --   70.00  77.00 -54.63  182
 37  ω     46.00 141.00   0.50    1.00    --   70.00  78.00   0.72  190
 38  ω     47.00 130.00   0.50    1.00    --   70.00  76.00  58.61  166
 39  ω      2.00  70.00   0.50    1.00    --   73.84 -38.00 -30.00  136
 40  ω    100.00 126.00   0.50    1.00    --   73.84  77.00  30.00   52
 41  ω     50.00  86.00   0.50    1.00    --   73.84  77.00  30.00   72
 42  ω     50.00 131.00   0.50    1.00    --   73.84  77.00 -75.60  162
 43  ω     51.00 130.00   0.50    1.00    --   73.84  75.00 121.69  158
 44  ω     41.00  81.00   0.50    1.00    --   73.84-125.00 120.00   80
 45  ω      1.00  87.00   0.50    1.00    --   73.84 -57.00 -30.00  172
 46  ω     92.00 139.00   0.50    1.00    --   73.84  77.00-150.00   94
 47  ω     51.00 146.00   0.50    1.00    --   73.84  76.00-135.58  190
 48  ω     50.00 131.00   0.50    1.00    --   73.84  77.00-180.00  162
 49  ω     50.00  85.00   0.50    1.00    --   73.84  77.00-150.00   70
 50  ω     70.00  95.00   0.50    1.00    --   73.84 -77.00 150.00   50
 51  ω     41.00  67.00   0.50    1.00    --   73.84 -77.00 150.00   52
 52  ω     50.00 117.00   0.50    1.00    --   73.84  77.00  90.00  134
 53  ω   -110.00 -23.00   0.50    1.00    --  -75.09 125.00-150.00  174
 54  ω   -145.00 -79.00   0.50    1.00    --  -75.09-125.00-180.00  132
 55  ω   -140.00 -94.00   0.50    1.00    --  -75.09 -99.00  90.00   92
 56  ω   -140.00-107.00   0.50    1.00    --  -75.09-125.00  90.00   66
 57  ω   -108.00 -23.00   0.50    1.00    --  -75.09 125.00  90.00  170
 58  ω    -92.00 -20.00   0.50    1.00    --  -75.09 125.00 120.00  144
 59  ω    -67.00 -41.00   0.50    1.00    --  -75.09 111.00  51.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0724273000
_diffrn_orient_matrix_UB_12      0.0046952000
_diffrn_orient_matrix_UB_13      0.0441405000
_diffrn_orient_matrix_UB_21      -0.0089388000
_diffrn_orient_matrix_UB_22      -0.0831888000
_diffrn_orient_matrix_UB_23      -0.0477915000
_diffrn_orient_matrix_UB_31      0.0164215000
_diffrn_orient_matrix_UB_32      -0.0247363000
_diffrn_orient_matrix_UB_33      0.1690907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4194
_reflns_number_total             4692
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.86
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.287(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.070
_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)+(0.1216P)²+0.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_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
Cl00 Cl 0.40217(9) 0.21641(9) 0.9119(2) 0.0929(4) Uani 1 1 d . . . . .
Cl1 Cl 0.65564(7) -0.16179(10) 0.5380(2) 0.0921(4) Uani 1 1 d . . . . .
S003 S 0.75689(9) 0.63030(12) 0.8099(3) 0.1004(5) Uani 1 1 d . . . . .
S004 S 0.89243(11) 0.52467(13) 0.8024(2) 0.1083(6) Uani 1 1 d . . . . .
S005 S 0.98827(9) 0.68728(18) 0.6791(3) 0.1171(7) Uani 1 1 d . . . . .
S006 S 0.85325(13) 0.79931(15) 0.6772(3) 0.1239(6) Uani 1 1 d . . . . .
O007 O 0.7492(3) 0.2218(4) 0.7448(8) 0.1166(17) Uani 1 1 d . . . . .
C008 C 0.5626(2) 0.0564(3) 0.7306(6) 0.0632(8) Uani 1 1 d . . . . .
C009 C 0.6252(3) 0.1124(3) 0.7333(6) 0.0733(11) Uani 1 1 d . . . . .
C00A C 0.5733(2) -0.0353(3) 0.7053(6) 0.0638(8) Uani 1 1 d . . . . .
C00B C 0.4892(2) 0.0908(3) 0.7524(5) 0.0641(8) Uani 1 1 d . . . . .
C00C C 0.6150(3) 0.1990(3) 0.7873(7) 0.0832(14) Uani 1 1 d . . . . .
O00D O 0.6807(4) 0.3299(4) 0.8379(11) 0.144(2) Uani 1 1 d . . . . .
C00E C 0.4843(3) 0.1756(3) 0.8246(6) 0.0737(10) Uani 1 1 d . . . . .
C00F C 0.6422(2) -0.0606(4) 0.6352(7) 0.0753(11) Uani 1 1 d . . . . .
O00G O 0.8238(3) 0.1158(5) 0.6573(10) 0.143(2) Uani 1 1 d . . . . .
C00H C 0.6954(3) 0.0786(4) 0.6849(7) 0.0858(15) Uani 1 1 d . . . . .
C00I C 0.8529(3) 0.6281(4) 0.7671(7) 0.0862(14) Uani 1 1 d . . . . .
C00J C 0.5466(3) 0.2285(3) 0.8409(7) 0.0853(13) Uani 1 1 d . . . . .
H00J H 0.541790 0.284153 0.888371 0.102 Uiso 1 1 calc R . . . .
C00K C 0.7033(3) -0.0043(4) 0.6263(7) 0.0837(13) Uani 1 1 d . . . . .
H00K H 0.748843 -0.023485 0.580841 0.100 Uiso 1 1 calc R . . . .
C00L C 0.7610(3) 0.1382(6) 0.6924(10) 0.112(3) Uani 1 1 d . . . . .
C00M C 0.6809(4) 0.2566(5) 0.7941(9) 0.110(2) Uani 1 1 d . . . . .
C00N C 0.8914(3) 0.6970(5) 0.7170(7) 0.0948(17) Uani 1 1 d . . . . .
C00O C 0.7524(5) 0.5203(6) 0.8612(12) 0.122(2) Uani 1 1 d . . . . .
H00O H 0.706751 0.495357 0.891216 0.147 Uiso 1 1 calc R . . . .
C00P C 0.8110(5) 0.4736(5) 0.8582(11) 0.114(2) Uani 1 1 d . . . . .
H00P H 0.809552 0.414587 0.885056 0.137 Uiso 1 1 calc R . . . .
C00Q C 1.0000(5) 0.7829(9) 0.6469(14) 0.152(5) Uani 1 1 d . . . . .
H00Q H 1.048990 0.802211 0.636541 0.183 Uiso 1 1 calc R . . . .
C00R C 0.9451(7) 0.8432(8) 0.6316(15) 0.157(4) Uani 1 1 d . . . . .
H00R H 0.953814 0.900857 0.600956 0.188 Uiso 1 1 calc R . . . .
O00S O 1.000000 1.000000 0.369(2) 0.216(6) Uani 1 2 d S T P . .
C00T C 0.9471(11) 1.0318(17) 0.254(3) 0.264(11) Uani 1 1 d . . . . .
H00A H 0.943857 1.094008 0.273432 0.316 Uiso 1 1 calc R . . . .
H00B H 0.899346 1.007201 0.289480 0.316 Uiso 1 1 calc R . . . .
C00U C 0.9572(8) 1.0163(10) 0.055(2) 0.196(6) Uani 1 1 d . . . . .
H00C H 0.950789 1.069149 -0.014927 0.235 Uiso 1 1 calc R . . . .
H00D H 0.923460 0.971960 0.009716 0.235 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
Cl00 C00E 1.725(5) . ?
Cl1 C00F 1.732(6) . ?
S003 C00I 1.749(5) . ?
S003 C00O 1.738(10) . ?
S004 C00I 1.762(7) . ?
S004 C00P 1.708(10) . ?
S005 C00N 1.763(6) . ?
S005 C00Q 1.506(15) . ?
S006 C00N 1.742(7) . ?
S006 C00R 1.810(12) . ?
O007 C00L 1.361(11) . ?
O007 C00M 1.383(11) . ?
C008 C009 1.415(6) . ?
C008 C00A 1.437(6) . ?
C008 C00B 1.427(6) . ?
C009 C00C 1.405(8) . ?
C009 C00H 1.408(8) . ?
C00A C00B 1.450(6) 2_655 ?
C00A C00F 1.394(6) . ?
C00B C00E 1.414(6) . ?
C00C C00J 1.365(9) . ?
C00C C00M 1.477(8) . ?
O00D C00M 1.175(10) . ?
C00E C00J 1.388(7) . ?
C00F C00K 1.398(7) . ?
O00G C00L 1.204(10) . ?
C00H C00K 1.356(9) . ?
C00H C00L 1.491(7) . ?
C00I C00N 1.320(9) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.273(12) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.356(16) . ?
C00R H00R 0.9300 . ?
O00S C00T 1.364(17) 2_775 ?
O00S C00T 1.364(17) . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00T C00U 1.51(3) . ?
C00U C00U 1.61(3) 2_775 ?
C00U H00C 0.9700 . ?
C00U H00D 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
C00O S003 C00I 93.8(4) . . ?
C00P S004 C00I 96.3(3) . . ?
C00Q S005 C00N 94.5(4) . . ?
C00N S006 C00R 90.7(5) . . ?
C00L O007 C00M 125.3(5) . . ?
C009 C008 C00A 119.7(4) . . ?
C009 C008 C00B 120.1(4) . . ?
C00B C008 C00A 120.2(4) . . ?
C00C C009 C008 118.7(5) . . ?
C00C C009 C00H 122.7(5) . . ?
C00H C009 C008 118.6(4) . . ?
C008 C00A C00B 116.4(4) . 2_655 ?
C00F C00A C008 116.2(4) . . ?
C00F C00A C00B 127.4(4) . 2_655 ?
C008 C00B C00A 117.7(4) . 2_655 ?
C00E C00B C008 116.3(4) . . ?
C00E C00B C00A 126.0(4) . 2_655 ?
C009 C00C C00M 118.4(6) . . ?
C00J C00C C009 121.0(5) . . ?
C00J C00C C00M 120.5(6) . . ?
C00B C00E Cl00 122.1(4) . . ?
C00J C00E Cl00 116.0(4) . . ?
C00J C00E C00B 121.7(5) . . ?
C00A C00F Cl1 121.9(4) . . ?
C00A C00F C00K 122.4(5) . . ?
C00K C00F Cl1 115.5(4) . . ?
C009 C00H C00L 117.8(6) . . ?
C00K C00H C009 121.5(4) . . ?
C00K C00H C00L 120.7(6) . . ?
S003 C00I S004 112.7(4) . . ?
C00N C00I S003 123.3(5) . . ?
C00N C00I S004 124.0(4) . . ?
C00C C00J C00E 120.1(5) . . ?
C00C C00J H00J 120.0 . . ?
C00E C00J H00J 120.0 . . ?
C00F C00K H00K 120.4 . . ?
C00H C00K C00F 119.2(5) . . ?
C00H C00K H00K 120.4 . . ?
O007 C00L C00H 118.1(6) . . ?
O00G C00L O007 118.5(6) . . ?
O00G C00L C00H 123.4(9) . . ?
O007 C00M C00C 117.8(7) . . ?
O00D C00M O007 116.6(6) . . ?
O00D C00M C00C 125.6(9) . . ?
S006 C00N S005 115.9(4) . . ?
C00I C00N S005 119.3(5) . . ?
C00I C00N S006 124.7(5) . . ?
S003 C00O H00O 119.7 . . ?
C00P C00O S003 120.6(7) . . ?
C00P C00O H00O 119.7 . . ?
S004 C00P H00P 121.7 . . ?
C00O C00P S004 116.6(7) . . ?
C00O C00P H00P 121.7 . . ?
S005 C00Q H00Q 117.2 . . ?
C00R C00Q S005 125.6(9) . . ?
C00R C00Q H00Q 117.2 . . ?
S006 C00R H00R 123.6 . . ?
C00Q C00R S006 112.8(9) . . ?
C00Q C00R H00R 123.6 . . ?
C00T O00S C00T 103(2) . 2_775 ?
O00S C00T H00A 107.8 . . ?
O00S C00T H00B 107.8 . . ?
O00S C00T C00U 118.0(19) . . ?
H00A C00T H00B 107.1 . . ?
C00U C00T H00A 107.8 . . ?
C00U C00T H00B 107.8 . . ?
C00T C00U C00U 99.4(10) . 2_775 ?
C00T C00U H00C 111.9 . . ?
C00T C00U H00D 111.9 . . ?
C00U C00U H00C 111.9 2_775 . ?
C00U C00U H00D 111.9 2_775 . ?
H00C C00U H00D 109.6 . . ?

_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 2.792
_oxdiff_exptl_absorpt_empirical_full_min 0.358
####################################################################### 
# 
# 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_mo_hei_scb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2219622'
loop_
_audit_author_name
_audit_author_address
TTF-PDA
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H6 Cl4 O6'
_chemical_formula_sum            'C24 H4 Cl4 N0.25 O6'
_chemical_formula_weight         533.57
_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'
O O 0.0106 0.0060 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.343(8)
_cell_length_b                   10.807(6)
_cell_length_c                   14.322(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.45(2)
_cell_angle_gamma                90
_cell_volume                     1922.2(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8534.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1063
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_temperature      201.34
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2911
_reflns_number_total             3389
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.4898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C20(H20A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.61036(5) 0.61628(5) 0.16322(4) 0.03050(15) Uani 1 1 d . . . . .
Cl2 Cl 0.41818(5) 0.61509(5) 0.23419(4) 0.03413(16) Uani 1 1 d . . . . .
Cl3 Cl 0.62894(5) 0.01721(5) 0.48541(4) 0.03898(17) Uani 1 1 d . . . . .
Cl4 Cl 0.85121(5) 0.14741(5) 0.58113(4) 0.03787(17) Uani 1 1 d . . . . .
O1 O 0.86106(17) 0.56311(18) 0.78462(13) 0.0549(5) Uani 1 1 d . . . . .
O2 O 0.61131(17) -0.11776(14) 0.11778(14) 0.0473(5) Uani 1 1 d . . . . .
O3 O 0.62297(14) 0.05255(14) 0.03854(12) 0.0367(4) Uani 1 1 d . . . . .
O4 O 0.64730(17) 0.21705(16) -0.04290(13) 0.0457(5) Uani 1 1 d . . . . .
O5 O 0.71573(15) 0.67039(15) 0.69699(12) 0.0387(4) Uani 1 1 d . . . . .
O6 O 0.57592(16) 0.78650(17) 0.61236(14) 0.0491(5) Uani 1 1 d . . . . .
C1 C 0.7831(2) 0.5682(2) 0.70936(17) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.75113(19) 0.4768(2) 0.62678(16) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.80443(19) 0.3666(2) 0.63783(16) 0.0296(5) Uani 1 1 d . . . . .
H3 H 0.862253 0.348339 0.698706 0.036 Uiso 1 1 calc R . . . .
C4 C 0.77333(18) 0.27982(19) 0.55846(16) 0.0268(5) Uani 1 1 d . . . . .
C5 C 0.69229(17) 0.30396(18) 0.46553(15) 0.0232(4) Uani 1 1 d . . . . .
C6 C 0.65110(17) 0.21903(18) 0.37875(15) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.62429(16) 0.27470(18) 0.28175(15) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.61969(17) 0.20059(18) 0.19900(16) 0.0234(4) Uani 1 1 d . . . . .
C9 C 0.61839(17) 0.06991(19) 0.20751(16) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.61596(19) -0.0073(2) 0.12186(17) 0.0311(5) Uani 1 1 d . . . . .
C11 C 0.62037(17) 0.25737(19) 0.11029(15) 0.0253(5) Uani 1 1 d . . . . .
C12 C 0.63064(19) 0.1807(2) 0.02895(17) 0.0310(5) Uani 1 1 d . . . . .
C13 C 0.61913(18) 0.38492(19) 0.10251(16) 0.0263(5) Uani 1 1 d . . . . .
H13 H 0.625598 0.423308 0.045308 0.032 Uiso 1 1 calc R . . . .
C14 C 0.60822(17) 0.45765(18) 0.17987(15) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.60380(16) 0.40522(18) 0.26750(15) 0.0210(4) Uani 1 1 d . . . . .
C16 C 0.58836(17) 0.47253(18) 0.35102(15) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.64955(17) 0.42756(18) 0.44997(15) 0.0226(4) Uani 1 1 d . . . . .
C18 C 0.67036(17) 0.50799(19) 0.53308(16) 0.0241(4) Uani 1 1 d . . . . .
C19 C 0.61174(18) 0.61999(19) 0.52082(16) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.53483(18) 0.65004(19) 0.42882(17) 0.0282(5) Uani 1 1 d . . . . .
H20A H 0.489995 0.720267 0.422499 0.034 Uiso 1 1 calc R . . . .
C21 C 0.52303(17) 0.57633(19) 0.34439(16) 0.0252(5) Uani 1 1 d . . . . .
C22 C 0.62979(19) 0.7000(2) 0.60973(17) 0.0321(5) Uani 1 1 d . . . . .
C23 C 0.63568(18) 0.09119(19) 0.38079(16) 0.0264(5) Uani 1 1 d . . . . .
C24 C 0.61844(18) 0.0173(2) 0.29527(17) 0.0283(5) Uani 1 1 d . . . . .
H H 0.8951(15) 0.3660(18) 0.1913(13) -0.001(4) Uiso 1 1 d . . . . .
H24 H 0.606(3) -0.072(3) 0.295(2) 0.055(9) Uiso 1 1 d . . . . .
H20B H 0.462(2) 0.774(3) 0.405(2) 0.064(9) Uiso 1 1 d . . . . .


_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 C14 1.733(2) . ?
Cl2 C21 1.735(2) . ?
Cl3 C23 1.730(2) . ?
Cl4 C4 1.728(2) . ?
O1 C1 1.194(3) . ?
O2 C10 1.196(3) . ?
O3 C10 1.390(3) . ?
O3 C12 1.399(3) . ?
O4 C12 1.196(3) . ?
O5 C1 1.394(3) . ?
O5 C22 1.390(3) . ?
O6 C22 1.188(3) . ?
C1 C2 1.479(3) . ?
C2 C3 1.366(3) . ?
C2 C18 1.421(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.480(3) . ?
C5 C17 1.437(3) . ?
C6 C7 1.434(3) . ?
C6 C23 1.399(3) . ?
C7 C8 1.413(3) . ?
C7 C15 1.437(3) . ?
C8 C9 1.418(3) . ?
C8 C11 1.414(3) . ?
C9 C10 1.474(3) . ?
C9 C24 1.379(3) . ?
C11 C12 1.476(3) . ?
C11 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.477(3) . ?
C16 C17 1.437(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.417(3) . ?
C18 C19 1.417(3) . ?
C19 C20 1.380(3) . ?
C19 C22 1.484(3) . ?
C20 H20A 0.9500 . ?
C20 C21 1.408(3) . ?
C23 C24 1.409(3) . ?
C24 H24 0.98(4) . ?

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
C10 O3 C12 125.10(17) . . ?
C22 O5 C1 125.34(18) . . ?
O1 C1 O5 117.4(2) . . ?
O1 C1 C2 126.3(2) . . ?
O5 C1 C2 116.3(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 C18 120.0(2) . . ?
C18 C2 C1 119.6(2) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Cl4 114.75(17) . . ?
C5 C4 Cl4 122.40(17) . . ?
C5 C4 C3 122.6(2) . . ?
C4 C5 C6 127.16(19) . . ?
C4 C5 C17 116.47(19) . . ?
C17 C5 C6 116.21(18) . . ?
C7 C6 C5 115.97(18) . . ?
C23 C6 C5 127.40(19) . . ?
C23 C6 C7 116.62(19) . . ?
C8 C7 C6 119.58(18) . . ?
C8 C7 C15 119.31(18) . . ?
C15 C7 C6 121.10(18) . . ?
C7 C8 C9 119.38(19) . . ?
C11 C8 C7 119.67(19) . . ?
C11 C8 C9 120.91(19) . . ?
C8 C9 C10 119.30(19) . . ?
C24 C9 C8 119.5(2) . . ?
C24 C9 C10 121.2(2) . . ?
O2 C10 O3 116.2(2) . . ?
O2 C10 C9 126.2(2) . . ?
O3 C10 C9 117.59(19) . . ?
C8 C11 C12 119.90(19) . . ?
C13 C11 C8 120.08(19) . . ?
C13 C11 C12 119.9(2) . . ?
O3 C12 C11 116.54(19) . . ?
O4 C12 O3 116.9(2) . . ?
O4 C12 C11 126.5(2) . . ?
C11 C13 H13 120.2 . . ?
C11 C13 C14 119.64(19) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 Cl1 115.61(16) . . ?
C15 C14 Cl1 122.20(16) . . ?
C15 C14 C13 122.03(18) . . ?
C7 C15 C16 116.35(18) . . ?
C14 C15 C7 117.20(18) . . ?
C14 C15 C16 126.27(18) . . ?
C17 C16 C15 115.77(18) . . ?
C21 C16 C15 127.31(19) . . ?
C21 C16 C17 116.90(19) . . ?
C16 C17 C5 121.16(18) . . ?
C18 C17 C5 119.67(19) . . ?
C18 C17 C16 119.15(19) . . ?
C17 C18 C2 119.71(19) . . ?
C19 C18 C2 120.9(2) . . ?
C19 C18 C17 119.35(19) . . ?
C18 C19 C22 118.8(2) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 C22 120.9(2) . . ?
C19 C20 H20A 120.1 . . ?
C19 C20 C21 119.8(2) . . ?
C21 C20 H20A 120.1 . . ?
C16 C21 Cl2 121.97(17) . . ?
C16 C21 C20 121.5(2) . . ?
C20 C21 Cl2 116.39(16) . . ?
O5 C22 C19 117.4(2) . . ?
O6 C22 O5 117.5(2) . . ?
O6 C22 C19 125.1(2) . . ?
C6 C23 Cl3 121.96(17) . . ?
C6 C23 C24 121.4(2) . . ?
C24 C23 Cl3 116.57(16) . . ?
C9 C24 C23 120.3(2) . . ?
C9 C24 H24 117.5(18) . . ?
C23 C24 H24 122.3(18) . . ?

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 C14 C15 C7 -167.70(15) . . . . ?
Cl1 C14 C15 C16 7.2(3) . . . . ?
Cl3 C23 C24 C9 177.55(17) . . . . ?
Cl4 C4 C5 C6 8.0(3) . . . . ?
Cl4 C4 C5 C17 -167.20(16) . . . . ?
O1 C1 C2 C3 8.9(4) . . . . ?
O1 C1 C2 C18 -166.2(3) . . . . ?
O5 C1 C2 C3 -171.7(2) . . . . ?
O5 C1 C2 C18 13.2(3) . . . . ?
C1 O5 C22 O6 175.9(2) . . . . ?
C1 O5 C22 C19 -3.4(3) . . . . ?
C1 C2 C3 C4 -179.9(2) . . . . ?
C1 C2 C18 C17 171.7(2) . . . . ?
C1 C2 C18 C19 -6.9(3) . . . . ?
C2 C3 C4 Cl4 177.55(17) . . . . ?
C2 C3 C4 C5 3.1(3) . . . . ?
C2 C18 C19 C20 178.8(2) . . . . ?
C2 C18 C19 C22 -4.9(3) . . . . ?
C3 C2 C18 C17 -3.4(3) . . . . ?
C3 C2 C18 C19 178.0(2) . . . . ?
C3 C4 C5 C6 -178.0(2) . . . . ?
C3 C4 C5 C17 6.8(3) . . . . ?
C4 C5 C6 C7 -142.4(2) . . . . ?
C4 C5 C6 C23 37.5(3) . . . . ?
C4 C5 C17 C16 163.3(2) . . . . ?
C4 C5 C17 C18 -15.0(3) . . . . ?
C5 C6 C7 C8 158.77(19) . . . . ?
C5 C6 C7 C15 -20.1(3) . . . . ?
C5 C6 C23 Cl3 17.8(3) . . . . ?
C5 C6 C23 C24 -166.0(2) . . . . ?
C5 C17 C18 C2 13.6(3) . . . . ?
C5 C17 C18 C19 -167.8(2) . . . . ?
C6 C5 C17 C16 -12.5(3) . . . . ?
C6 C5 C17 C18 169.28(18) . . . . ?
C6 C7 C8 C9 13.6(3) . . . . ?
C6 C7 C8 C11 -164.2(2) . . . . ?
C6 C7 C15 C14 162.50(19) . . . . ?
C6 C7 C15 C16 -12.9(3) . . . . ?
C6 C23 C24 C9 1.2(3) . . . . ?
C7 C6 C23 Cl3 -162.29(16) . . . . ?
C7 C6 C23 C24 13.9(3) . . . . ?
C7 C8 C9 C10 -178.69(19) . . . . ?
C7 C8 C9 C24 1.9(3) . . . . ?
C7 C8 C11 C12 171.6(2) . . . . ?
C7 C8 C11 C13 -3.8(3) . . . . ?
C7 C15 C16 C17 33.2(3) . . . . ?
C7 C15 C16 C21 -148.4(2) . . . . ?
C8 C7 C15 C14 -16.4(3) . . . . ?
C8 C7 C15 C16 168.15(18) . . . . ?
C8 C9 C10 O2 -177.5(2) . . . . ?
C8 C9 C10 O3 4.6(3) . . . . ?
C8 C9 C24 C23 -9.4(3) . . . . ?
C8 C11 C12 O3 9.3(3) . . . . ?
C8 C11 C12 O4 -168.8(2) . . . . ?
C8 C11 C13 C14 -5.2(3) . . . . ?
C9 C8 C11 C12 -6.1(3) . . . . ?
C9 C8 C11 C13 178.5(2) . . . . ?
C10 O3 C12 O4 172.5(2) . . . . ?
C10 O3 C12 C11 -5.9(3) . . . . ?
C10 C9 C24 C23 171.2(2) . . . . ?
C11 C8 C9 C10 -1.0(3) . . . . ?
C11 C8 C9 C24 179.6(2) . . . . ?
C11 C13 C14 Cl1 178.78(17) . . . . ?
C11 C13 C14 C15 3.2(3) . . . . ?
C12 O3 C10 O2 -179.1(2) . . . . ?
C12 O3 C10 C9 -1.0(3) . . . . ?
C12 C11 C13 C14 179.36(19) . . . . ?
C13 C11 C12 O3 -175.2(2) . . . . ?
C13 C11 C12 O4 6.6(4) . . . . ?
C13 C14 C15 C7 7.6(3) . . . . ?
C13 C14 C15 C16 -177.5(2) . . . . ?
C14 C15 C16 C17 -141.7(2) . . . . ?
C14 C15 C16 C21 36.6(3) . . . . ?
C15 C7 C8 C9 -167.49(19) . . . . ?
C15 C7 C8 C11 14.8(3) . . . . ?
C15 C16 C17 C5 -20.5(3) . . . . ?
C15 C16 C17 C18 157.75(18) . . . . ?
C15 C16 C21 Cl2 20.1(3) . . . . ?
C15 C16 C21 C20 -164.1(2) . . . . ?
C16 C17 C18 C2 -164.7(2) . . . . ?
C16 C17 C18 C19 13.9(3) . . . . ?
C17 C5 C6 C7 32.8(3) . . . . ?
C17 C5 C6 C23 -147.3(2) . . . . ?
C17 C16 C21 Cl2 -161.59(16) . . . . ?
C17 C16 C21 C20 14.2(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C22 176.55(19) . . . . ?
C18 C2 C3 C4 -4.9(3) . . . . ?
C18 C19 C20 C21 -7.1(3) . . . . ?
C18 C19 C22 O5 10.1(3) . . . . ?
C18 C19 C22 O6 -169.2(2) . . . . ?
C19 C20 C21 Cl2 175.64(17) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C20 C19 C22 O5 -173.7(2) . . . . ?
C20 C19 C22 O6 7.1(4) . . . . ?
C21 C16 C17 C5 160.9(2) . . . . ?
C21 C16 C17 C18 -20.8(3) . . . . ?
C22 O5 C1 O1 171.4(2) . . . . ?
C22 O5 C1 C2 -8.1(3) . . . . ?
C22 C19 C20 C21 176.7(2) . . . . ?
C23 C6 C7 C8 -21.1(3) . . . . ?
C23 C6 C7 C15 160.0(2) . . . . ?
C24 C9 C10 O2 1.9(4) . . . . ?
C24 C9 C10 O3 -176.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
