# Supplementary Information (SI) 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_20240373
_database_code_depnum_ccdc_archive 'CCDC 2339881'
loop_
_audit_author_name
_audit_author_address
'Jingliang Yu'
;Chengdu Organic Institute
China
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H19 Cl N2 O2 S), C H2 Cl2'
_chemical_formula_sum            'C51 H40 Cl4 N4 O4 S2'
_chemical_formula_weight         978.79
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4S1Cl1
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'
S S 0.3331 0.5567 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.8968(6)
_cell_length_b                   11.2913(4)
_cell_length_c                   16.5092(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.741(4)
_cell_angle_gamma                90
_cell_volume                     2789.17(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.0100
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
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    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24007
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.419
_diffrn_reflns_theta_min         4.745
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -35.00   1.00    2.00    --  -33.50 178.00-180.00   58
  2  ω   -107.00 -38.00   1.00    2.00    --  -33.50 178.00  60.00   69
  3  ω    -89.00 -62.00   1.00    2.00    --  -33.50 -48.00  14.10   27
  4  ω   -100.00 -22.00   1.00    2.00    --  -33.50 -62.00  85.55   78
  5  ω    -53.00 -26.00   1.00    2.00    --  -33.50 -61.00 -54.67   27
  6  ω    -93.00 -60.00   1.00    2.00    --  -33.50 -61.00 -54.67   33
  7  ω    -53.00 -26.00   1.00    2.00    --  -33.50 -72.00 154.23   27
  8  ω    -55.00 -11.00   1.00    2.00    --  -33.50 -37.00 -90.00   44
  9  ω    -27.00  28.00   1.00    2.00    --  -33.50  37.00-120.00   55
 10  ω    -45.00 -15.00   1.00    2.00    --  -33.50 -48.00  14.10   30
 11  ω    -57.00 -12.00   1.00    2.00    --  -33.50 -37.00 120.00   45
 12  ω   -102.00 -61.00   1.00    2.00    --  -33.50 -37.00 120.00   41
 13  ω    -50.00 -15.00   1.00    2.00    --  -33.50 -57.00-180.00   35
 14  ω     -1.00  24.00   1.00    2.00    --   36.47  93.00  83.45   25
 15  ω      0.00  27.00   1.00    2.00    --   36.47  93.00 116.53   27
 16  ω     23.00  50.00   1.00    2.00    --   36.47 -99.00 150.00   27
 17  ω     -2.00  23.00   1.00    2.00    --   36.47  95.00 152.74   25
 18  ω     36.00  89.00   1.00    2.00    --   36.47-142.00 147.00   53
 19  ω     89.00 114.00   1.00   12.00    --  108.00  45.00   0.00   25
 20  ω    140.00 166.00   1.00   12.00    --  108.00  61.00 120.00   26
 21  ω    130.00 175.00   1.00   12.00    --  108.00  61.00  90.00   45
 22  ω     88.00 115.00   1.00   12.00    --  108.00  61.00  90.00   27
 23  ω     88.00 115.00   1.00   12.00    --  108.00  61.00  60.00   27
 24  ω     64.00  91.00   1.00   12.00    --  108.00  15.00  30.00   27
 25  ω    130.00 174.00   1.00   12.00    --  108.00  61.00  60.00   44
 26  ω     88.00 115.00   1.00   12.00    --  108.00  61.00 120.00   27
 27  ω     88.00 114.00   1.00   12.00    --  108.00  45.00  60.00   26
 28  ω     82.00 110.00   1.00   12.00    --  108.00  30.00 120.00   28
 29  ω     66.00 105.00   1.00   12.00    --  108.00 -94.00   0.00   39
 30  ω     65.00  92.00   1.00   12.00    --  108.00-111.00 120.00   27
 31  ω     82.00 108.00   1.00   12.00    --  108.00  30.00  90.00   26
 32  ω     38.00 106.00   1.00   12.00    --  108.00 -94.00-120.00   68
 33  ω    141.00 167.00   1.00   12.00    --  108.00  61.00   0.00   26
 34  ω     89.00 114.00   1.00   12.00    --  108.00  45.00 120.00   25
 35  ω     88.00 114.00   1.00   12.00    --  108.00  45.00  90.00   26
 36  ω     88.00 129.00   1.00   12.00    --  108.00  61.00   0.00   41
 37  ω    101.00 134.00   1.00   12.00    --  108.00 178.00 -60.00   33
 38  ω     86.00 115.00   1.00   12.00    --  108.00  30.00   0.00   29
 39  ω     88.00 115.00   1.00   12.00    --  108.00  45.00 150.00   27
 40  ω     89.00 175.00   1.00   12.00    --  108.00  61.00 150.00   86
 41  ω     88.00 156.00   1.00   12.00    --  108.00  45.00  30.00   68
 42  ω     82.00 109.00   1.00   12.00    --  108.00  30.00  60.00   27
 43  ω     83.00 115.00   1.00   12.00    --  108.00  30.00  30.00   32
 44  ω     82.00 109.00   1.00   12.00    --  108.00  30.00-180.00   27
 45  ω     82.00 113.00   1.00   12.00    --  108.00  30.00 150.00   31
 46  ω     62.00  97.00   1.00   12.00    --  108.00 178.00 -60.00   35
 47  ω     40.00 128.00   1.00   12.00    --  108.00 -61.00-120.00   88
 48  ω     66.00  93.00   1.00   12.00    --  108.00  15.00  60.00   27
 49  ω     65.00  95.00   1.00   12.00    --  108.00  15.00  90.00   30
 50  ω     88.00 172.00   1.00   12.00    --  108.00  61.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0275301000
_diffrn_orient_matrix_UB_12      -0.0078774000
_diffrn_orient_matrix_UB_13      0.0986833000
_diffrn_orient_matrix_UB_21      -0.0981192000
_diffrn_orient_matrix_UB_22      -0.0225102000
_diffrn_orient_matrix_UB_23      -0.0081524000
_diffrn_orient_matrix_UB_31      0.0147902000
_diffrn_orient_matrix_UB_32      -0.1343692000
_diffrn_orient_matrix_UB_33      -0.0044307000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.744
_reflns_number_gt                6656
_reflns_number_total             9306
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 1892 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9306
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.030
_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)+(0.1651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2295
_refine_ls_wR_factor_ref         0.2561
_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. Restrained distances
 C26A-Cl2A
 1.75 with sigma of 0.02
 C26A-Cl3A
 1.75 with sigma of 0.02
 Cl3A-Cl2A
 2.8 with sigma of 0.02
 C4'-C5'A
 1.54 with sigma of 0.02
 C3-C2
 1.4 with sigma of 0.02
 C3'-C2'
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7') \\sim Ueq, Uanis(C6') \\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C10')
\\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C8') \\sim Ueq, Uanis(Cl1') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C5') = Uanis(C5'A)
Uanis(C10') = Uanis(C1A)
Uanis(C9') = Uanis(C9'A)
Uanis(C8') = Uanis(C8'A)
Uanis(C7') = Uanis(C7'A)
Uanis(C6') = Uanis(C6'A)
Uanis(Cl1') = Uanis(Cl1B)
Uanis(C26) = Uanis(C26A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl3) = Uanis(Cl3A)
4. Others
 Sof(Cl1B)=Sof(C6'A)=Sof(H6'A)=Sof(C7'A)=Sof(H7'A)=Sof(C8'A)=Sof(C9'A)=
 Sof(H9'A)=Sof(C1A)=Sof(H1A)=Sof(C5'A)=1-FVAR(1)
 Sof(Cl1')=Sof(C5')=Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=Sof(C8')=Sof(C9')=
 Sof(H9')=Sof(C10')=Sof(H10')=FVAR(1)
 Sof(Cl2A)=Sof(Cl3A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(Cl2)=Sof(Cl3)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C11'(H11'), C11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C26A(H26C,H26D)
5.c Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C6'(H6'), C7'(H7'), C9'(H9'), C10'(H10'), C6'A(H6'A), C7'A(H7'A),
 C9'A(H9'A), C1A(H1A), C13'(H13'), C14'(H14'), C15'(H15'), C16'(H16'),
 C17'(H17'), C22'(H22'), C23'(H23'), C24'(H24'), C25'(H25'), C3(H3), C10(H10),
 C9(H9), C7(H7), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C24(H24), C25(H25)
5.d Fitted hexagon refined as free rotating group:
 C5'(C6',C7',C8',C9',C10'), C6'A(C7'A,C8'A,C9'A,C1A,C5'A), C12'(C13',C14',C15',
 C16',C17'), C20'(C21',C22',C23',C24',C25'), C10(C9,C8,C7,C6,C5), C20(C21,C22,
 C23,C24,C25)
5.e Idealised Me refined as rotating group:
 C18'(H18A,H18B,H18C), C18(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1B Cl 1.022(2) 0.614(4) 0.546(2) 0.225(4) Uani 0.181(8) 1 d . . P A 2
Cl1' Cl 1.0496(5) 0.4512(10) 0.6042(5) 0.225(4) Uani 0.819(8) 1 d . U P A 1
S1' S 0.59968(12) 0.5835(2) 0.65369(12) 0.0817(6) Uani 1 1 d . . . . .
O1' O 0.9588(5) 0.5134(6) 1.0585(5) 0.109(2) Uani 1 1 d . . . . .
O2' O 0.8990(3) 0.5657(5) 0.9200(4) 0.0832(15) Uani 1 1 d . . . . .
N1' N 0.7492(4) 0.6436(7) 0.7831(5) 0.0839(19) Uani 1 1 d . . . . .
H1' H 0.758(4) 0.570(8) 0.781(4) 0.049(16) Uiso 1 1 d . . . . .
N2' N 0.6506(4) 0.7956(6) 0.7157(4) 0.0782(16) Uani 1 1 d . . . . .
C1' C 0.9548(5) 0.5817(8) 1.0022(6) 0.084(2) Uani 1 1 d . . . . .
C2' C 1.0066(5) 0.6910(8) 1.0052(5) 0.080(2) Uani 1 1 d D . . . .
C3' C 0.9782(4) 0.7400(7) 0.9271(5) 0.079(2) Uani 1 1 d D . . . .
H3' H 0.9991 0.8110 0.9125 0.095 Uiso 1 1 calc R . . . .
C4' C 0.9076(5) 0.6636(8) 0.8664(5) 0.079(2) Uani 1 1 d D . . . .
C5' C 0.9398(6) 0.6042(8) 0.7996(5) 0.089(3) Uani 0.819(8) 1 d . U P A 1
C6' C 0.9983(6) 0.5086(8) 0.8204(5) 0.106(4) Uani 0.819(8) 1 d G U P A 1
H6' H 1.0147 0.4751 0.8750 0.127 Uiso 0.819(8) 1 calc R . P A 1
C7' C 1.0322(7) 0.4629(9) 0.7595(7) 0.122(5) Uani 0.819(8) 1 d G U P A 1
H7' H 1.0713 0.3989 0.7735 0.146 Uiso 0.819(8) 1 calc R . P A 1
C8' C 1.0077(8) 0.5129(12) 0.6779(6) 0.138(6) Uani 0.819(8) 1 d G U P A 1
C9' C 0.9492(9) 0.6085(12) 0.6571(5) 0.147(6) Uani 0.819(8) 1 d G U P A 1
H9' H 0.9327 0.6419 0.6025 0.176 Uiso 0.819(8) 1 calc R . P A 1
C10' C 0.9152(7) 0.6541(9) 0.7179(6) 0.130(5) Uani 0.819(8) 1 d G U P A 1
H10' H 0.8761 0.7181 0.7040 0.156 Uiso 0.819(8) 1 calc R . P A 1
C6'A C 0.973(3) 0.537(4) 0.777(3) 0.106(4) Uani 0.181(8) 1 d . . P A 2
H6'A H 0.9738 0.4763 0.8147 0.127 Uiso 0.181(8) 1 calc R . P A 2
C7'A C 1.010(3) 0.520(5) 0.712(3) 0.122(5) Uani 0.181(8) 1 d G . P A 2
H7'A H 1.0350 0.4472 0.7071 0.146 Uiso 0.181(8) 1 calc R . P A 2
C8'A C 1.008(4) 0.611(6) 0.655(3) 0.138(6) Uani 0.181(8) 1 d G . P A 2
C9'A C 0.970(4) 0.719(5) 0.662(3) 0.147(6) Uani 0.181(8) 1 d G . P A 2
H9'A H 0.9692 0.7802 0.6241 0.176 Uiso 0.181(8) 1 calc R . P A 2
C1A C 0.933(4) 0.737(4) 0.727(3) 0.130(5) Uani 0.181(8) 1 d G . P A 2
H1A H 0.9079 0.8093 0.7317 0.156 Uiso 0.181(8) 1 calc R . P A 2
C5'A C 0.935(3) 0.646(4) 0.784(2) 0.089(3) Uani 0.181(8) 1 d DG . P A 2
C11' C 0.8163(5) 0.7279(7) 0.8330(5) 0.0737(18) Uani 1 1 d . . . . .
H11' H 0.8208 0.7916 0.7943 0.088 Uiso 1 1 calc R . . . .
C12' C 0.7924(3) 0.7830(4) 0.9059(3) 0.0709(18) Uani 1 1 d . . . . .
C13' C 0.8095(4) 0.9028(4) 0.9229(3) 0.080(2) Uani 1 1 d G . . . .
H13' H 0.8310 0.9485 0.8873 0.096 Uiso 1 1 calc R . . . .
C14' C 0.7946(4) 0.9543(4) 0.9934(4) 0.098(3) Uani 1 1 d G . . . .
H14' H 0.8061 1.0345 1.0048 0.118 Uiso 1 1 calc R . . . .
C15' C 0.7625(4) 0.8860(6) 1.0467(4) 0.106(3) Uani 1 1 d G . . . .
H15' H 0.7526 0.9205 1.0938 0.127 Uiso 1 1 calc R . . . .
C16' C 0.7454(4) 0.7662(6) 1.0296(4) 0.102(3) Uani 1 1 d G . . . .
H16' H 0.7239 0.7205 1.0652 0.123 Uiso 1 1 calc R . . . .
C17' C 0.7603(3) 0.7147(4) 0.9592(4) 0.088(2) Uani 1 1 d G . . . .
H17' H 0.7488 0.6345 0.9477 0.105 Uiso 1 1 calc R . . . .
C18' C 1.0753(6) 0.7306(9) 1.0871(6) 0.101(3) Uani 1 1 d . . . . .
H18A H 1.0465 0.7538 1.1272 0.151 Uiso 1 1 calc GR . . . .
H18B H 1.1076 0.7968 1.0758 0.151 Uiso 1 1 calc GR . . . .
H18C H 1.1161 0.6668 1.1111 0.151 Uiso 1 1 calc GR . . . .
C19' C 0.6728(4) 0.6852(7) 0.7245(4) 0.0698(16) Uani 1 1 d . . . . .
C20' C 0.5682(3) 0.8072(5) 0.6498(3) 0.080(2) Uani 1 1 d . . . . .
C21' C 0.5318(3) 0.7027(4) 0.6082(3) 0.088(3) Uani 1 1 d G . . . .
C22' C 0.4508(4) 0.7048(6) 0.5407(4) 0.108(3) Uani 1 1 d G . . . .
H22' H 0.4264 0.6348 0.5129 0.129 Uiso 1 1 calc R . . . .
C23' C 0.4063(4) 0.8115(7) 0.5147(4) 0.133(5) Uani 1 1 d G . . . .
H23' H 0.3521 0.8129 0.4695 0.159 Uiso 1 1 calc R . . . .
C24' C 0.4427(4) 0.9161(6) 0.5562(5) 0.114(4) Uani 1 1 d G . . . .
H24' H 0.4129 0.9875 0.5388 0.137 Uiso 1 1 calc R . . . .
C25' C 0.5237(4) 0.9140(4) 0.6238(4) 0.104(3) Uani 1 1 d G . . . .
H25' H 0.5481 0.9839 0.6515 0.125 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2576(3) 0.6061(4) 0.6032(2) 0.1498(14) Uani 1 1 d . . . . .
S1 S 0.66573(12) 0.17985(17) 0.80134(12) 0.0725(4) Uani 1 1 d . . . . .
O1 O 0.5939(5) 0.6197(5) 1.1039(4) 0.0917(16) Uani 1 1 d . . . . .
O2 O 0.5797(3) 0.5303(4) 0.9795(3) 0.0698(11) Uani 1 1 d . . . . .
N1 N 0.6359(5) 0.3982(6) 0.8543(4) 0.0742(15) Uani 1 1 d . . . . .
H1 H 0.648(4) 0.479(7) 0.852(4) 0.044(14) Uiso 1 1 d . . . . .
N2 N 0.7260(4) 0.3826(5) 0.7691(3) 0.0651(13) Uani 1 1 d . . . . .
C1 C 0.5648(5) 0.5401(7) 1.0570(5) 0.0740(18) Uani 1 1 d . . . . .
C2 C 0.5046(5) 0.4434(7) 1.0625(5) 0.0703(17) Uani 1 1 d D . . . .
C3 C 0.4852(5) 0.3787(7) 0.9901(5) 0.0707(16) Uani 1 1 d D . . . .
H3 H 0.4491 0.3117 0.9777 0.085 Uiso 1 1 calc R . . . .
C4 C 0.5309(5) 0.4313(6) 0.9325(5) 0.0651(15) Uani 1 1 d . . . . .
C10 C 0.3913(4) 0.4032(4) 0.8025(3) 0.083(2) Uani 1 1 d . . . . .
H10 H 0.3857 0.3280 0.8231 0.099 Uiso 1 1 calc R . . . .
C9 C 0.3284(4) 0.4435(6) 0.7265(3) 0.099(3) Uani 1 1 d G . . . .
H9 H 0.2807 0.3953 0.6963 0.119 Uiso 1 1 calc R . . . .
C8 C 0.3369(4) 0.5558(6) 0.6957(3) 0.101(3) Uani 1 1 d G . . . .
C7 C 0.4082(4) 0.6279(4) 0.7408(4) 0.094(2) Uani 1 1 d G . . . .
H7 H 0.4138 0.7031 0.7202 0.113 Uiso 1 1 calc R . . . .
C6 C 0.4711(3) 0.5876(4) 0.8168(3) 0.084(2) Uani 1 1 d G . . . .
H6 H 0.5188 0.6359 0.8470 0.100 Uiso 1 1 calc R . . . .
C5 C 0.4626(3) 0.4753(5) 0.8476(3) 0.0716(17) Uani 1 1 d G . . . .
C11 C 0.5990(5) 0.3428(6) 0.9154(5) 0.0675(16) Uani 1 1 d . . . . .
H11 H 0.5653 0.2728 0.8872 0.081 Uiso 1 1 calc R . . . .
C12 C 0.6698(5) 0.3013(6) 0.9981(5) 0.0667(15) Uani 1 1 d . . . . .
C13 C 0.7499(6) 0.3618(8) 1.0317(7) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.7618 0.4265 1.0025 0.106 Uiso 1 1 calc R . . . .
C14 C 0.8116(6) 0.3263(10) 1.1081(7) 0.100(3) Uani 1 1 d . . . . .
H14 H 0.8651 0.3677 1.1301 0.120 Uiso 1 1 calc R . . . .
C15 C 0.7963(7) 0.2315(10) 1.1526(6) 0.098(3) Uani 1 1 d . . . . .
H15 H 0.8387 0.2083 1.2045 0.118 Uiso 1 1 calc R . . . .
C16 C 0.7167(6) 0.1709(9) 1.1192(5) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.7046 0.1066 1.1486 0.103 Uiso 1 1 calc R . . . .
C17 C 0.6556(5) 0.2059(7) 1.0422(5) 0.0787(19) Uani 1 1 d . . . . .
H17 H 0.6028 0.1632 1.0195 0.094 Uiso 1 1 calc R . . . .
C18 C 0.4749(8) 0.4297(10) 1.1391(6) 0.096(3) Uani 1 1 d . . . . .
H18D H 0.5176 0.3825 1.1820 0.144 Uiso 1 1 calc GR . . . .
H18E H 0.4175 0.3915 1.1219 0.144 Uiso 1 1 calc GR . . . .
H18F H 0.4704 0.5064 1.1626 0.144 Uiso 1 1 calc GR . . . .
C19 C 0.6779(4) 0.3351(7) 0.8093(4) 0.0642(15) Uani 1 1 d . . . . .
C20 C 0.7548(3) 0.2956(4) 0.7237(3) 0.0645(16) Uani 1 1 d . . . . .
C21 C 0.7277(3) 0.1809(4) 0.7331(3) 0.0666(15) Uani 1 1 d G . . . .
C22 C 0.7530(4) 0.0874(4) 0.6917(4) 0.089(2) Uani 1 1 d G . . . .
H22 H 0.7349 0.0107 0.6980 0.107 Uiso 1 1 calc R . . . .
C23 C 0.8054(4) 0.1086(5) 0.6407(4) 0.103(3) Uani 1 1 d G . . . .
H23 H 0.8224 0.0460 0.6130 0.123 Uiso 1 1 calc R . . . .
C24 C 0.8326(4) 0.2232(6) 0.6313(3) 0.102(3) Uani 1 1 d G . . . .
H24 H 0.8676 0.2374 0.5972 0.123 Uiso 1 1 calc R . . . .
C25 C 0.8072(3) 0.3168(4) 0.6727(3) 0.082(2) Uani 1 1 d G . . . .
H25 H 0.8254 0.3935 0.6664 0.099 Uiso 1 1 calc R . . . .
Cl2 Cl 0.4510(8) 0.2449(11) 0.6350(5) 0.242(5) Uani 0.782(6) 1 d . U P B 1
Cl3 Cl 0.2909(9) 0.2849(13) 0.4960(6) 0.269(5) Uani 0.782(6) 1 d . U P B 1
C26 C 0.3964(17) 0.335(2) 0.5587(15) 0.168(9) Uani 0.782(6) 1 d . U P B 1
H26A H 0.4315 0.3484 0.5215 0.202 Uiso 0.782(6) 1 calc R . P B 1
H26B H 0.3899 0.4101 0.5841 0.202 Uiso 0.782(6) 1 calc R . P B 1
Cl2A Cl 0.734(2) 0.488(3) 0.3130(18) 0.242(5) Uani 0.218(6) 1 d D . P B 2
Cl3A Cl 0.832(3) 0.662(4) 0.265(2) 0.269(5) Uani 0.218(6) 1 d D . P B 2
C26A C 0.841(3) 0.519(5) 0.309(4) 0.168(9) Uani 0.218(6) 1 d D . P B 2
H26C H 0.8855 0.5176 0.3665 0.202 Uiso 0.218(6) 1 calc R . P B 2
H26D H 0.8578 0.4625 0.2733 0.202 Uiso 0.218(6) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1B C8'A 1.89(4) . ?
Cl1' C8' 1.720(9) . ?
S1' C19' 1.767(7) . ?
S1' C21' 1.730(5) . ?
O1' C1' 1.194(11) . ?
O2' C1' 1.359(10) . ?
O2' C4' 1.451(11) . ?
N1' H1' 0.85(8) . ?
N1' C11' 1.460(10) . ?
N1' C19' 1.354(9) . ?
N2' C19' 1.290(11) . ?
N2' C20' 1.397(7) . ?
C1' C2' 1.474(13) . ?
C2' C3' 1.334(11) . ?
C2' C18' 1.492(10) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.500(10) . ?
C4' C5' 1.519(11) . ?
C4' C5'A 1.57(2) . ?
C4' C11' 1.549(10) . ?
C5' C6' 1.3900 . ?
C5' C10' 1.3900 . ?
C6' H6' 0.9300 . ?
C6' C7' 1.3900 . ?
C7' H7' 0.9300 . ?
C7' C8' 1.3900 . ?
C8' C9' 1.3900 . ?
C9' H9' 0.9300 . ?
C9' C10' 1.3900 . ?
C10' H10' 0.9300 . ?
C6'A H6'A 0.9300 . ?
C6'A C7'A 1.3900 . ?
C6'A C5'A 1.3900 . ?
C7'A H7'A 0.9300 . ?
C7'A C8'A 1.3900 . ?
C8'A C9'A 1.3900 . ?
C9'A H9'A 0.9300 . ?
C9'A C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C5'A 1.3900 . ?
C11' H11' 0.9800 . ?
C11' C12' 1.513(9) . ?
C12' C13' 1.3900 . ?
C12' C17' 1.3900 . ?
C13' H13' 0.9300 . ?
C13' C14' 1.3900 . ?
C14' H14' 0.9300 . ?
C14' C15' 1.3900 . ?
C15' H15' 0.9300 . ?
C15' C16' 1.3900 . ?
C16' H16' 0.9300 . ?
C16' C17' 1.3900 . ?
C17' H17' 0.9300 . ?
C18' H18A 0.9600 . ?
C18' H18B 0.9600 . ?
C18' H18C 0.9600 . ?
C20' C21' 1.3900 . ?
C20' C25' 1.3900 . ?
C21' C22' 1.3900 . ?
C22' H22' 0.9300 . ?
C22' C23' 1.3900 . ?
C23' H23' 0.9300 . ?
C23' C24' 1.3900 . ?
C24' H24' 0.9300 . ?
C24' C25' 1.3900 . ?
C25' H25' 0.9300 . ?
Cl1 C8 1.716(5) . ?
S1 C19 1.763(8) . ?
S1 C21 1.728(4) . ?
O1 C1 1.175(9) . ?
O2 C1 1.382(10) . ?
O2 C4 1.430(9) . ?
N1 H1 0.93(7) . ?
N1 C11 1.468(10) . ?
N1 C19 1.356(10) . ?
N2 C19 1.287(9) . ?
N2 C20 1.403(7) . ?
C1 C2 1.474(11) . ?
C2 C3 1.344(10) . ?
C2 C18 1.502(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.501(10) . ?
C4 C5 1.537(8) . ?
C4 C11 1.568(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C10 C5 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C11 H11 0.9800 . ?
C11 C12 1.521(10) . ?
C12 C13 1.385(12) . ?
C12 C17 1.362(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(12) . ?
C17 H17 0.9300 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
Cl2 C26 1.62(3) . ?
Cl3 C26 1.74(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
Cl2A C26A 1.76(3) . ?
Cl3A C26A 1.75(3) . ?
C26A H26C 0.9700 . ?
C26A H26D 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
C21' S1' C19' 87.5(3) . . ?
C1' O2' C4' 110.1(6) . . ?
C11' N1' H1' 124(4) . . ?
C19' N1' H1' 116(4) . . ?
C19' N1' C11' 119.0(7) . . ?
C19' N2' C20' 109.1(6) . . ?
O1' C1' O2' 122.5(8) . . ?
O1' C1' C2' 129.3(8) . . ?
O2' C1' C2' 108.2(7) . . ?
C1' C2' C18' 120.7(8) . . ?
C3' C2' C1' 108.2(7) . . ?
C3' C2' C18' 131.0(9) . . ?
C2' C3' H3' 125.1 . . ?
C2' C3' C4' 109.8(7) . . ?
C4' C3' H3' 125.1 . . ?
O2' C4' C3' 103.5(6) . . ?
O2' C4' C5' 103.4(7) . . ?
O2' C4' C5'A 123(2) . . ?
O2' C4' C11' 107.7(6) . . ?
C3' C4' C5' 112.3(7) . . ?
C3' C4' C5'A 106.9(19) . . ?
C3' C4' C11' 111.5(7) . . ?
C5' C4' C11' 117.0(7) . . ?
C11' C4' C5'A 104.5(19) . . ?
C6' C5' C4' 121.6(6) . . ?
C6' C5' C10' 120.0 . . ?
C10' C5' C4' 118.1(7) . . ?
C5' C6' H6' 120.0 . . ?
C5' C6' C7' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' H7' 120.0 . . ?
C7' C8' Cl1' 118.2(8) . . ?
C9' C8' Cl1' 121.8(8) . . ?
C9' C8' C7' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C8' C9' C10' 120.0 . . ?
C10' C9' H9' 120.0 . . ?
C5' C10' H10' 120.0 . . ?
C9' C10' C5' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C7'A C6'A H6'A 120.0 . . ?
C7'A C6'A C5'A 120.0 . . ?
C5'A C6'A H6'A 120.0 . . ?
C6'A C7'A H7'A 120.0 . . ?
C8'A C7'A C6'A 120.0 . . ?
C8'A C7'A H7'A 120.0 . . ?
C7'A C8'A Cl1B 133(4) . . ?
C7'A C8'A C9'A 120.0 . . ?
C9'A C8'A Cl1B 105(4) . . ?
C8'A C9'A H9'A 120.0 . . ?
C8'A C9'A C1A 120.0 . . ?
C1A C9'A H9'A 120.0 . . ?
C9'A C1A H1A 120.0 . . ?
C5'A C1A C9'A 120.0 . . ?
C5'A C1A H1A 120.0 . . ?
C6'A C5'A C4' 116(3) . . ?
C1A C5'A C4' 123(3) . . ?
C1A C5'A C6'A 120.0 . . ?
N1' C11' C4' 108.3(6) . . ?
N1' C11' H11' 108.1 . . ?
N1' C11' C12' 112.6(7) . . ?
C4' C11' H11' 108.1 . . ?
C12' C11' C4' 111.5(5) . . ?
C12' C11' H11' 108.1 . . ?
C13' C12' C11' 118.5(4) . . ?
C13' C12' C17' 120.0 . . ?
C17' C12' C11' 121.4(5) . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C12' C17' H17' 120.0 . . ?
C16' C17' C12' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C2' C18' H18A 109.5 . . ?
C2' C18' H18B 109.5 . . ?
C2' C18' H18C 109.5 . . ?
H18A C18' H18B 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
N1' C19' S1' 118.5(6) . . ?
N2' C19' S1' 117.3(5) . . ?
N2' C19' N1' 124.1(7) . . ?
C21' C20' N2' 115.4(5) . . ?
C21' C20' C25' 120.0 . . ?
C25' C20' N2' 124.6(5) . . ?
C20' C21' S1' 110.6(3) . . ?
C20' C21' C22' 120.0 . . ?
C22' C21' S1' 129.4(3) . . ?
C21' C22' H22' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24' 120.0 . . ?
C20' C25' H25' 120.0 . . ?
C24' C25' C20' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C21 S1 C19 88.2(3) . . ?
C1 O2 C4 109.5(6) . . ?
C11 N1 H1 125(4) . . ?
C19 N1 H1 111(4) . . ?
C19 N1 C11 122.5(6) . . ?
C19 N2 C20 110.0(6) . . ?
O1 C1 O2 121.2(8) . . ?
O1 C1 C2 130.3(8) . . ?
O2 C1 C2 108.4(6) . . ?
C1 C2 C18 121.6(8) . . ?
C3 C2 C1 107.9(7) . . ?
C3 C2 C18 130.5(8) . . ?
C2 C3 H3 125.3 . . ?
C2 C3 C4 109.4(7) . . ?
C4 C3 H3 125.3 . . ?
O2 C4 C3 104.8(6) . . ?
O2 C4 C5 109.2(5) . . ?
O2 C4 C11 108.4(5) . . ?
C3 C4 C5 111.2(6) . . ?
C3 C4 C11 111.9(6) . . ?
C5 C4 C11 111.1(6) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C5 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 Cl1 119.7(4) . . ?
C9 C8 C7 120.0 . . ?
C7 C8 Cl1 120.3(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C10 C5 C4 119.8(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C10 120.0 . . ?
N1 C11 C4 108.2(6) . . ?
N1 C11 H11 107.4 . . ?
N1 C11 C12 113.7(6) . . ?
C4 C11 H11 107.4 . . ?
C12 C11 C4 112.4(6) . . ?
C12 C11 H11 107.4 . . ?
C13 C12 C11 120.6(7) . . ?
C17 C12 C11 121.2(7) . . ?
C17 C12 C13 118.1(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(9) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(9) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 122.0(8) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C2 C18 H18D 109.5 . . ?
C2 C18 H18E 109.5 . . ?
C2 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
N1 C19 S1 120.1(5) . . ?
N2 C19 S1 116.4(6) . . ?
N2 C19 N1 123.4(7) . . ?
C21 C20 N2 115.0(4) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 N2 125.0(4) . . ?
C20 C21 S1 110.3(3) . . ?
C22 C21 S1 129.7(3) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
Cl2 C26 Cl3 114.5(18) . . ?
Cl2 C26 H26A 108.6 . . ?
Cl2 C26 H26B 108.6 . . ?
Cl3 C26 H26A 108.6 . . ?
Cl3 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
Cl2A C26A H26C 110.8 . . ?
Cl2A C26A H26D 110.8 . . ?
Cl3A C26A Cl2A 105(2) . . ?
Cl3A C26A H26C 110.8 . . ?
Cl3A C26A H26D 110.8 . . ?
H26C C26A H26D 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1' N2 0.85(8) 2.17(8) 2.970(10) 158(6) .

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
Cl1B C8'A C9'A C1A 166(4) . . . . ?
Cl1' C8' C9' C10' 178.6(10) . . . . ?
S1' C21' C22' C23' 179.3(6) . . . . ?
O1' C1' C2' C3' -178.8(9) . . . . ?
O1' C1' C2' C18' -0.4(15) . . . . ?
O2' C1' C2' C3' 2.8(10) . . . . ?
O2' C1' C2' C18' -178.7(7) . . . . ?
O2' C4' C5' C6' -36.0(8) . . . . ?
O2' C4' C5' C10' 149.4(6) . . . . ?
O2' C4' C5'A C6'A -16(4) . . . . ?
O2' C4' C5'A C1A 173(2) . . . . ?
O2' C4' C11' N1' -60.2(8) . . . . ?
O2' C4' C11' C12' 64.2(7) . . . . ?
N1' C11' C12' C13' -140.0(5) . . . . ?
N1' C11' C12' C17' 44.9(7) . . . . ?
N2' C20' C21' S1' 1.7(6) . . . . ?
N2' C20' C21' C22' -178.9(6) . . . . ?
N2' C20' C25' C24' 178.7(7) . . . . ?
C1' O2' C4' C3' 1.3(8) . . . . ?
C1' O2' C4' C5' 118.6(7) . . . . ?
C1' O2' C4' C5'A 122(2) . . . . ?
C1' O2' C4' C11' -117.0(6) . . . . ?
C1' C2' C3' C4' -2.0(10) . . . . ?
C2' C3' C4' O2' 0.5(9) . . . . ?
C2' C3' C4' C5' -110.3(9) . . . . ?
C2' C3' C4' C5'A -130(2) . . . . ?
C2' C3' C4' C11' 116.1(8) . . . . ?
C3' C4' C5' C6' 75.0(10) . . . . ?
C3' C4' C5' C10' -99.7(8) . . . . ?
C3' C4' C5'A C6'A 103(3) . . . . ?
C3' C4' C5'A C1A -68(3) . . . . ?
C3' C4' C11' N1' -173.2(7) . . . . ?
C3' C4' C11' C12' -48.8(9) . . . . ?
C4' O2' C1' O1' 179.0(8) . . . . ?
C4' O2' C1' C2' -2.5(9) . . . . ?
C4' C5' C6' C7' -174.5(9) . . . . ?
C4' C5' C10' C9' 174.7(9) . . . . ?
C4' C11' C12' C13' 98.0(6) . . . . ?
C4' C11' C12' C17' -77.1(7) . . . . ?
C5' C4' C11' N1' 55.6(10) . . . . ?
C5' C4' C11' C12' 180.0(7) . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C6' C5' C10' C9' 0.0 . . . . ?
C6' C7' C8' Cl1' -178.6(10) . . . . ?
C6' C7' C8' C9' 0.0 . . . . ?
C7' C8' C9' C10' 0.0 . . . . ?
C8' C9' C10' C5' 0.0 . . . . ?
C10' C5' C6' C7' 0.0 . . . . ?
C6'A C7'A C8'A Cl1B -162(5) . . . . ?
C6'A C7'A C8'A C9'A 0.0 . . . . ?
C7'A C6'A C5'A C4' -171(4) . . . . ?
C7'A C6'A C5'A C1A 0.0 . . . . ?
C7'A C8'A C9'A C1A 0.0 . . . . ?
C8'A C9'A C1A C5'A 0.0 . . . . ?
C9'A C1A C5'A C4' 171(4) . . . . ?
C9'A C1A C5'A C6'A 0.0 . . . . ?
C5'A C4' C11' N1' 72(2) . . . . ?
C5'A C4' C11' C12' -164(2) . . . . ?
C5'A C6'A C7'A C8'A 0.0 . . . . ?
C11' N1' C19' S1' 170.9(6) . . . . ?
C11' N1' C19' N2' -7.7(13) . . . . ?
C11' C4' C5' C6' -154.2(7) . . . . ?
C11' C4' C5' C10' 31.2(10) . . . . ?
C11' C4' C5'A C6'A -139(3) . . . . ?
C11' C4' C5'A C1A 50(3) . . . . ?
C11' C12' C13' C14' -175.2(5) . . . . ?
C11' C12' C17' C16' 175.0(5) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C12' C17' C16' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C12' 0.0 . . . . ?
C17' C12' C13' C14' 0.0 . . . . ?
C18' C2' C3' C4' 179.8(9) . . . . ?
C19' S1' C21' C20' -0.7(4) . . . . ?
C19' S1' C21' C22' 179.9(5) . . . . ?
C19' N1' C11' C4' -158.1(8) . . . . ?
C19' N1' C11' C12' 78.1(9) . . . . ?
C19' N2' C20' C21' -2.1(8) . . . . ?
C19' N2' C20' C25' 179.1(6) . . . . ?
C20' N2' C19' S1' 1.5(9) . . . . ?
C20' N2' C19' N1' -180.0(7) . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' S1' C19' N1' -179.1(7) . . . . ?
C21' S1' C19' N2' -0.5(7) . . . . ?
C21' C20' C25' C24' 0.0 . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C20' 0.0 . . . . ?
C25' C20' C21' S1' -179.4(5) . . . . ?
C25' C20' C21' C22' 0.0 . . . . ?
Cl1 C8 C7 C6 178.6(5) . . . . ?
S1 C21 C22 C23 -178.4(4) . . . . ?
O1 C1 C2 C3 175.7(8) . . . . ?
O1 C1 C2 C18 -4.1(13) . . . . ?
O2 C1 C2 C3 0.2(8) . . . . ?
O2 C1 C2 C18 -179.6(7) . . . . ?
O2 C4 C5 C10 -162.0(4) . . . . ?
O2 C4 C5 C6 16.8(7) . . . . ?
O2 C4 C11 N1 -68.6(7) . . . . ?
O2 C4 C11 C12 57.8(7) . . . . ?
N1 C11 C12 C13 32.2(10) . . . . ?
N1 C11 C12 C17 -149.4(7) . . . . ?
N2 C20 C21 S1 -0.8(4) . . . . ?
N2 C20 C21 C22 -179.4(4) . . . . ?
N2 C20 C25 C24 179.4(5) . . . . ?
C1 O2 C4 C3 -1.1(7) . . . . ?
C1 O2 C4 C5 118.1(6) . . . . ?
C1 O2 C4 C11 -120.8(6) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C3 C4 O2 1.2(8) . . . . ?
C2 C3 C4 C5 -116.6(6) . . . . ?
C2 C3 C4 C11 118.5(7) . . . . ?
C3 C4 C5 C10 -46.8(7) . . . . ?
C3 C4 C5 C6 131.9(5) . . . . ?
C3 C4 C11 N1 176.3(6) . . . . ?
C3 C4 C11 C12 -57.3(8) . . . . ?
C4 O2 C1 O1 -175.4(7) . . . . ?
C4 O2 C1 C2 0.6(7) . . . . ?
C4 C11 C12 C13 -91.2(8) . . . . ?
C4 C11 C12 C17 87.2(8) . . . . ?
C10 C9 C8 Cl1 -178.6(5) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C10 C5 C4 178.7(6) . . . . ?
C9 C10 C5 C6 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 C4 -178.7(6) . . . . ?
C7 C6 C5 C10 0.0 . . . . ?
C5 C4 C11 N1 51.3(7) . . . . ?
C5 C4 C11 C12 177.7(5) . . . . ?
C5 C10 C9 C8 0.0 . . . . ?
C11 N1 C19 S1 16.0(9) . . . . ?
C11 N1 C19 N2 -165.6(7) . . . . ?
C11 C4 C5 C10 78.5(6) . . . . ?
C11 C4 C5 C6 -102.7(6) . . . . ?
C11 C12 C13 C14 177.4(9) . . . . ?
C11 C12 C17 C16 -176.6(8) . . . . ?
C12 C13 C14 C15 0.1(16) . . . . ?
C13 C12 C17 C16 1.8(12) . . . . ?
C13 C14 C15 C16 0.0(16) . . . . ?
C14 C15 C16 C17 0.7(15) . . . . ?
C15 C16 C17 C12 -1.7(14) . . . . ?
C17 C12 C13 C14 -1.0(13) . . . . ?
C18 C2 C3 C4 178.9(8) . . . . ?
C19 S1 C21 C20 1.8(3) . . . . ?
C19 S1 C21 C22 -179.7(3) . . . . ?
C19 N1 C11 C4 -162.3(6) . . . . ?
C19 N1 C11 C12 72.1(9) . . . . ?
C19 N2 C20 C21 -1.3(6) . . . . ?
C19 N2 C20 C25 179.3(4) . . . . ?
C20 N2 C19 S1 2.8(7) . . . . ?
C20 N2 C19 N1 -175.7(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 S1 C19 N1 175.7(6) . . . . ?
C21 S1 C19 N2 -2.8(5) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 S1 178.7(3) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?

_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 3.853
_oxdiff_exptl_absorpt_empirical_full_min 0.548
