# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_s2
_database_code_depnum_ccdc_archive 'CCDC 2264173'
loop_
_audit_author_name
_audit_author_address
'Li Yuanfeng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H22 F4 N8 O2 S6'
_chemical_formula_sum            'C78 H22 F4 N8 O2 S6'
_chemical_formula_weight         1371.39
_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 0.0181 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'
F F 0.0727 0.0534 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.0567(8)
_cell_length_b                   25.220(3)
_cell_length_c                   24.9326(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.557(4)
_cell_angle_gamma                90
_cell_volume                     10332.4(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      65.7300
_cell_measurement_theta_min      3.5180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58398
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   4.00   0.50    5.00    --   -1.00 -72.00  30.00   50
  2  ω    -77.00 -48.00   0.50    5.00    --   -1.00 -72.00  30.00   58
  3  ω    -88.00  11.00   0.50    5.00    --   -1.00 -57.00  90.00  198
  4  ω     -5.00  35.00   0.50   20.00    --    5.00  72.00-120.00   80
  5  ω     55.00  81.00   0.50   20.00    --    5.00  38.00-120.00   52
  6  ω     -8.00  48.00   0.50   20.00    --    5.00  38.00-120.00  112
  7  ω   -169.00 -90.00   0.50   20.00    -- -100.10 -57.00-120.00  158
  8  ω    -82.00 -38.00   0.50   20.00    -- -100.10  72.00   0.00   88
  9  ω   -186.00 -96.00   0.50   20.00    -- -100.10 -57.00 120.00  180
 10  ω    -96.00 -11.00   0.50   20.00    -- -100.10  72.00 -60.00  170
 11  ω   -101.00 -74.00   0.50   20.00    -- -100.10  72.00  30.00   54
 12  ω   -179.00-127.00   0.50   20.00    -- -100.10 -19.00-180.00  104
 13  ω   -114.00 -55.00   0.50   20.00    -- -100.10  72.00 -90.00  118
 14  ω   -100.00 -12.00   0.50   20.00    -- -100.10  72.00  90.00  176
 15  ω   -109.00 -76.00   0.50   20.00    -- -100.10  72.00 120.00   66
 16  ω   -103.00 -15.00   0.50   20.00    -- -100.10  72.00  60.00  176
 17  ω   -161.00 -90.00   0.50   20.00    -- -100.10 -72.00 150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102929000
_diffrn_orient_matrix_UB_12      -0.0532083000
_diffrn_orient_matrix_UB_13      0.0278099000
_diffrn_orient_matrix_UB_21      -0.0173455000
_diffrn_orient_matrix_UB_22      0.0301068000
_diffrn_orient_matrix_UB_23      0.0493447000
_diffrn_orient_matrix_UB_31      -0.0914774000
_diffrn_orient_matrix_UB_32      0.0001747000
_diffrn_orient_matrix_UB_33      -0.0300841000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6645
_reflns_number_total             18110
_reflns_odcompleteness_completeness 97.90
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         18110
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2302
_refine_ls_R_factor_gt           0.1444
_refine_ls_restrained_S_all      1.253
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3891
_refine_ls_wR_factor_ref         0.4532
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C01K-C020
 1.54 with sigma of 0.02
 C10-C01I
 1.54 with sigma of 0.02
 C01D-C02E
 1.54 with sigma of 0.02
 C01D-C17
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C011(H011)
3.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00C), C013(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00H(H00H), C00J(H00J), C016(H016), C01C(H01C)
;
_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
S4 S 0.30546(8) 0.54217(9) 0.49345(5) 0.0888(7) Uani 1 1 d . . . . .
S5 S 0.54181(8) 0.56873(9) 0.52427(5) 0.0955(7) Uani 1 1 d . . . . .
S03 S -0.07807(9) 0.46122(11) 0.64157(6) 0.1186(9) Uani 1 1 d . . . . .
O3 O 0.6512(2) 0.5955(2) 0.46838(16) 0.1011(17) Uani 1 1 d . . . . .
N21 N -0.1495(3) 0.4618(3) 0.58366(17) 0.094(2) Uani 1 1 d . . . . .
N20 N -0.0022(3) 0.4780(3) 0.61951(18) 0.113(3) Uani 1 1 d . . . . .
C007 C 0.3874(3) 0.5476(3) 0.5504(2) 0.076(2) Uani 1 1 d . . . . .
F2 F 1.0091(2) 0.6439(2) 0.4458(2) 0.150(2) Uani 1 1 d . . . . .
C009 C 0.4726(3) 0.5581(3) 0.5608(2) 0.0721(19) Uani 1 1 d . . . . .
F1 F 0.8748(3) 0.6390(3) 0.3613(2) 0.175(3) Uani 1 1 d . . . . .
C00B C 0.1049(3) 0.5083(3) 0.5483(2) 0.084(2) Uani 1 1 d . . . . .
H00B H 0.127908 0.506135 0.586513 0.101 Uiso 1 1 calc R . . . .
C00C C 0.0208(3) 0.4984(3) 0.5277(2) 0.079(2) Uani 1 1 d . . . . .
C00D C 0.6195(3) 0.5731(3) 0.5866(2) 0.081(2) Uani 1 1 d . . . . .
C00E C 0.2838(3) 0.5308(4) 0.5919(2) 0.105(3) Uani 1 1 d . . . . .
H00E H 0.259201 0.525627 0.620583 0.127 Uiso 1 1 calc R . . . .
C00F C 0.3682(3) 0.5410(3) 0.6009(2) 0.091(2) Uani 1 1 d . . . . .
C00G C 0.2418(3) 0.5292(3) 0.5360(2) 0.084(2) Uani 1 1 d . . . . .
C00H C 0.7027(3) 0.5831(3) 0.5937(2) 0.094(3) Uani 1 1 d . . . . .
H00H H 0.732477 0.582087 0.630883 0.113 Uiso 1 1 calc R . . . .
C00J C 0.5896(3) 0.5661(3) 0.6324(2) 0.094(3) Uani 1 1 d . . . . .
H00J H 0.622654 0.566604 0.668727 0.113 Uiso 1 1 calc R . . . .
C00K C -0.0290(3) 0.4848(3) 0.5636(2) 0.088(2) Uani 1 1 d . . . . .
C00M C 0.1538(3) 0.5209(3) 0.5156(2) 0.080(2) Uani 1 1 d . . . . .
C00N C -0.1131(3) 0.4748(3) 0.5440(2) 0.090(2) Uani 1 1 d . . . . .
C00O C 0.7505(3) 0.5939(3) 0.5584(2) 0.083(2) Uani 1 1 d . . . . .
C00P C 0.7207(4) 0.5991(3) 0.4967(3) 0.089(2) Uani 1 1 d . . . . .
C00Q C 0.5073(3) 0.5582(3) 0.6198(2) 0.081(2) Uani 1 1 d . . . . .
N22 N 0.8544(3) 0.5792(5) 0.7174(3) 0.176(5) Uani 1 1 d . . . . .
C00T C 0.8914(4) 0.6019(4) 0.6250(3) 0.103(3) Uani 1 1 d . . . . .
C00U C 0.4581(4) 0.5002(4) 0.6891(3) 0.109(3) Uani 1 1 d . . . . .
H00A H 0.510604 0.505900 0.715561 0.131 Uiso 1 1 calc R . . . .
H00C H 0.418071 0.500741 0.710392 0.131 Uiso 1 1 calc R . . . .
C00W C 0.4407(3) 0.5513(3) 0.6496(2) 0.091(3) Uani 1 1 d . . . . .
C00X C 0.8374(4) 0.6022(4) 0.5727(3) 0.100(3) Uani 1 1 d . . . . .
C010 C 0.7926(4) 0.6103(4) 0.4753(3) 0.108(3) Uani 1 1 d . . . . .
C011 C 0.4592(5) 0.4416(5) 0.6668(4) 0.127(3) Uani 1 1 d . . . . .
H011 H 0.409332 0.438931 0.636274 0.152 Uiso 1 1 calc R . . . .
C012 C 0.9739(4) 0.6154(5) 0.6356(3) 0.139(4) Uani 1 1 d . . . . .
C013 C 0.4314(4) 0.5982(4) 0.6834(3) 0.112(3) Uani 1 1 d . . . . .
H01A H 0.477802 0.599558 0.715985 0.135 Uiso 1 1 calc R . . . .
H01B H 0.383167 0.593296 0.696397 0.135 Uiso 1 1 calc R . . . .
C014 C 0.8690(4) 0.5932(4) 0.6765(3) 0.125(3) Uani 1 1 d . . . . .
C015 C 0.8615(4) 0.6141(3) 0.5216(3) 0.101(3) Uani 1 1 d . . . . .
C016 C 0.7938(5) 0.6172(4) 0.4211(3) 0.116(3) Uani 1 1 d . . . . .
H016 H 0.747086 0.613733 0.391757 0.139 Uiso 1 1 calc R . . . .
N23 N 1.0428(4) 0.6239(5) 0.6447(3) 0.194(5) Uani 1 1 d . . . . .
C01A C 0.8687(5) 0.6296(4) 0.4126(4) 0.129(3) Uani 1 1 d . . . . .
C01B C 0.9378(5) 0.6318(4) 0.4564(4) 0.119(3) Uani 1 1 d . . . . .
C01C C 0.9369(4) 0.6249(4) 0.5118(4) 0.121(3) Uani 1 1 d . . . . .
H01C H 0.984146 0.627365 0.540811 0.145 Uiso 1 1 calc R . . . .
C01D C 0.4245(6) 0.6528(6) 0.6529(5) 0.138(4) Uani 1 1 d D . . . .
C01G C 0.4470(6) 0.4011(7) 0.7102(5) 0.186(6) Uani 1 1 d . . . . .
C01H C 0.5267(7) 0.4277(5) 0.6404(3) 0.141(4) Uani 1 1 d . . . . .
C01I C 0.4406(13) 0.3432(8) 0.7016(9) 0.37(2) Uani 1 1 d D . . . .
C01K C 0.6118(7) 0.4346(6) 0.6841(5) 0.185(5) Uani 1 1 d D . . . .
C020 C 0.6886(11) 0.4130(9) 0.6547(7) 0.345(13) Uani 1 1 d D . . . .
C02E C 0.5025(12) 0.6920(7) 0.6778(8) 0.298(10) Uani 1 1 d D . . . .
C10 C 0.4490(18) 0.3054(9) 0.7557(10) 0.357(17) Uani 1 1 d D . . . .
C17 C 0.3316(14) 0.6758(8) 0.6344(11) 0.428(17) Uani 1 1 d 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
S4 C007 1.710(5) . ?
S4 C00G 1.742(5) . ?
S5 C009 1.694(6) . ?
S5 C00D 1.754(5) . ?
S03 N21 1.621(4) . ?
S03 N20 1.593(5) . ?
O3 C00P 1.210(7) . ?
N21 C00N 1.342(7) . ?
N20 C00K 1.356(6) . ?
C007 C009 1.430(7) . ?
C007 C00F 1.394(7) . ?
F2 C01B 1.345(8) . ?
C009 C00Q 1.432(7) . ?
F1 C01A 1.332(8) . ?
C00B C00C 1.409(7) . ?
C00B C00M 1.352(7) . ?
C00C C00C 1.374(9) 3_566 ?
C00C C00K 1.433(8) . ?
C00D C00H 1.405(7) . ?
C00D C00J 1.382(7) . ?
C00E C00F 1.421(7) . ?
C00E C00G 1.385(6) . ?
C00F C00W 1.505(7) . ?
C00G C00M 1.464(7) . ?
C00H C00O 1.378(8) . ?
C00J C00Q 1.368(7) . ?
C00K C00N 1.407(7) . ?
C00M C00N 1.467(6) 3_566 ?
C00O C00P 1.491(8) . ?
C00O C00X 1.443(8) . ?
C00P C010 1.489(9) . ?
C00Q C00W 1.525(7) . ?
N22 C014 1.169(9) . ?
C00T C00X 1.380(8) . ?
C00T C012 1.404(9) . ?
C00T C014 1.449(10) . ?
C00U C00W 1.602(11) . ?
C00U C011 1.580(12) . ?
C00W C013 1.487(10) . ?
C00X C015 1.472(9) . ?
C010 C015 1.413(9) . ?
C010 C016 1.367(9) . ?
C011 C01G 1.541(14) . ?
C011 C01H 1.514(12) . ?
C012 N23 1.154(9) . ?
C013 C01D 1.562(13) . ?
C015 C01C 1.398(9) . ?
C016 C01A 1.388(10) . ?
C01A C01B 1.377(11) . ?
C01B C01C 1.397(10) . ?
C01D C02E 1.640(15) . ?
C01D C17 1.634(17) . ?
C01G C01I 1.48(2) . ?
C01H C01K 1.573(15) . ?
C01I C10 1.627(17) . ?
C01K C020 1.751(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 S4 C00G 90.8(2) . . ?
C009 S5 C00D 90.2(2) . . ?
N20 S03 N21 100.2(2) . . ?
C00N N21 S03 105.8(4) . . ?
C00K N20 S03 107.9(4) . . ?
C009 C007 S4 136.9(4) . . ?
C00F C007 S4 113.7(4) . . ?
C00F C007 C009 109.4(4) . . ?
C007 C009 S5 138.8(4) . . ?
C007 C009 C00Q 107.8(5) . . ?
C00Q C009 S5 113.3(4) . . ?
C00M C00B C00C 123.6(5) . . ?
C00B C00C C00K 122.0(5) . . ?
C00C C00C C00B 123.9(7) 3_566 . ?
C00C C00C C00K 114.1(6) 3_566 . ?
C00H C00D S5 128.4(4) . . ?
C00J C00D S5 111.4(4) . . ?
C00J C00D C00H 120.2(5) . . ?
C00G C00E C00F 113.1(5) . . ?
C007 C00F C00E 110.7(4) . . ?
C007 C00F C00W 111.5(5) . . ?
C00E C00F C00W 137.5(5) . . ?
C00E C00G S4 111.6(4) . . ?
C00E C00G C00M 124.0(5) . . ?
C00M C00G S4 124.3(4) . . ?
C00O C00H C00D 134.9(5) . . ?
C00Q C00J C00D 114.4(5) . . ?
N20 C00K C00C 125.4(5) . . ?
N20 C00K C00N 111.4(5) . . ?
C00N C00K C00C 123.1(5) . . ?
C00B C00M C00G 124.4(5) . . ?
C00B C00M C00N 115.3(5) . 3_566 ?
C00G C00M C00N 120.3(5) . 3_566 ?
N21 C00N C00K 114.8(5) . . ?
N21 C00N C00M 125.3(5) . 3_566 ?
C00K C00N C00M 120.0(5) . 3_566 ?
C00H C00O C00P 125.5(5) . . ?
C00H C00O C00X 127.9(5) . . ?
C00X C00O C00P 106.6(5) . . ?
O3 C00P C00O 127.2(6) . . ?
O3 C00P C010 125.3(6) . . ?
C010 C00P C00O 107.5(6) . . ?
C009 C00Q C00W 110.1(4) . . ?
C00J C00Q C009 110.6(5) . . ?
C00J C00Q C00W 139.3(5) . . ?
C00X C00T C012 123.9(7) . . ?
C00X C00T C014 124.7(6) . . ?
C012 C00T C014 111.1(6) . . ?
C011 C00U C00W 123.6(6) . . ?
C00F C00W C00Q 100.7(4) . . ?
C00F C00W C00U 109.5(6) . . ?
C00Q C00W C00U 110.6(5) . . ?
C013 C00W C00F 114.0(6) . . ?
C013 C00W C00Q 113.1(6) . . ?
C013 C00W C00U 108.8(6) . . ?
C00O C00X C015 108.8(5) . . ?
C00T C00X C00O 127.9(6) . . ?
C00T C00X C015 123.3(6) . . ?
C015 C010 C00P 107.7(6) . . ?
C016 C010 C00P 127.6(6) . . ?
C016 C010 C015 124.7(6) . . ?
C01G C011 C00U 110.9(10) . . ?
C01H C011 C00U 116.8(9) . . ?
C01H C011 C01G 114.4(9) . . ?
N23 C012 C00T 176.4(13) . . ?
C00W C013 C01D 115.6(7) . . ?
N22 C014 C00T 170.8(12) . . ?
C010 C015 C00X 109.3(6) . . ?
C01C C015 C00X 132.4(7) . . ?
C01C C015 C010 118.2(7) . . ?
C010 C016 C01A 116.1(7) . . ?
F1 C01A C016 120.0(8) . . ?
F1 C01A C01B 119.0(7) . . ?
C01B C01A C016 121.0(8) . . ?
F2 C01B C01A 118.7(7) . . ?
F2 C01B C01C 118.2(7) . . ?
C01A C01B C01C 123.0(7) . . ?
C01B C01C C015 116.9(7) . . ?
C013 C01D C02E 113.5(11) . . ?
C013 C01D C17 113.0(12) . . ?
C17 C01D C02E 121.4(15) . . ?
C01I C01G C011 124.9(15) . . ?
C011 C01H C01K 110.0(7) . . ?
C01G C01I C10 118.2(17) . . ?
C01H C01K C020 109.3(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.837 -0.100 -0.215 7409.8 0.0 ?
2 0.250 0.500 0.250 11.6 15.2 ?
3 0.750 0.500 0.750 11.6 15.2 ?


_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 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.553
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_b23091301b0028_0m
_database_code_depnum_ccdc_archive 'CCDC 2295914'
loop_
_audit_author_name
_audit_author_address
'Yuanfeng Li'
;South China University of Technology
China
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2023-10-15 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_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         'C80 H44 Cl4 N8 O2 S6'
_chemical_formula_sum            'C80 H44 Cl4 N8 O2 S6'
_chemical_formula_weight         1483.39
_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 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.119(2)
_cell_length_b                   25.677(4)
_cell_length_c                   24.934(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.846(5)
_cell_angle_gamma                90
_cell_volume                     10544(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.839
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.2985
_exptl_absorpt_correction_T_min  0.1537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1540 before and 0.0970 after correction. The Ratio of minimum to maximum transmission is 0.5149. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            259792
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        52.389
_diffrn_reflns_theta_max         52.389
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11389
_reflns_number_total             17465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         17465
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1247
_refine_ls_restrained_S_all      1.466
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3439
_refine_ls_wR_factor_ref         0.3685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C38-C40
 1.5 with sigma of 0.002
 C38-C39
 1.5 with sigma of 0.002
3. Rigid bond restraints
 C28, C29, C30, C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C38 \\sim C39 \\sim C40: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C29(H29), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,
 H34B), C35(H35A,H35B), C37(H37A,H37B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C12(H12), C17(H17), C21(H21)
;
_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 0.86917(9) 0.64344(7) 0.34702(6) 0.1435(6) Uani 1 1 d . . . . .
Cl2 Cl 1.02625(7) 0.64828(6) 0.44674(6) 0.1279(5) Uani 1 1 d . . . . .
S1 S 0.53995(4) 0.56643(5) 0.52452(3) 0.0940(4) Uani 1 1 d . . . . .
S2 S 0.30391(4) 0.54065(5) 0.49324(3) 0.0934(3) Uani 1 1 d . . . . .
S3 S -0.07709(5) 0.46501(6) 0.64241(4) 0.1073(4) Uani 1 1 d . . . . .
O1 O 0.64750(13) 0.59292(14) 0.46829(10) 0.1090(10) Uani 1 1 d . . . . .
N1 N 1.0384(2) 0.6252(2) 0.6476(2) 0.1456(17) Uani 1 1 d . . . . .
N2 N 0.8525(2) 0.5777(2) 0.71801(16) 0.1311(15) Uani 1 1 d . . . . .
N3 N 0.00007(15) 0.48127(15) 0.62008(11) 0.0938(10) Uani 1 1 d . . . . .
N4 N 0.14826(15) 0.53549(14) 0.41546(12) 0.0910(9) Uani 1 1 d . . . . .
C1 C 0.7175(2) 0.5965(2) 0.49759(16) 0.1017(13) Uani 1 1 d . . . . .
C2 C 0.7896(2) 0.6082(2) 0.47695(17) 0.1013(13) Uani 1 1 d . . . . .
C3 C 0.7897(2) 0.61795(18) 0.42191(17) 0.0968(11) Uani 1 1 d . . . . .
H3 H 0.7420 0.6153 0.3917 0.116 Uiso 1 1 calc R . . . .
C4 C 0.8663(3) 0.63216(19) 0.41440(19) 0.1032(12) Uani 1 1 d . . . . .
C5 C 0.9330(2) 0.63308(18) 0.4573(2) 0.1010(12) Uani 1 1 d . . . . .
C6 C 0.9334(2) 0.6242(2) 0.51274(19) 0.1043(13) Uani 1 1 d . . . . .
H6 H 0.9819 0.6258 0.5424 0.125 Uiso 1 1 calc R . . . .
C7 C 0.8573(2) 0.61264(18) 0.52224(16) 0.0950(11) Uani 1 1 d . . . . .
C8 C 0.83406(19) 0.60107(19) 0.57310(15) 0.0953(12) Uani 1 1 d . . . . .
C9 C 0.74688(18) 0.59235(18) 0.55839(14) 0.0902(11) Uani 1 1 d . . . . .
C10 C 0.70050(18) 0.58308(19) 0.59414(15) 0.0936(11) Uani 1 1 d . . . . .
H10 H 0.7308 0.5837 0.6322 0.112 Uiso 1 1 calc R . . . .
C11 C 0.61853(18) 0.57292(19) 0.58669(13) 0.0968(13) Uani 1 1 d . . . . .
C12 C 0.58614(19) 0.5669(2) 0.63346(14) 0.1041(14) Uani 1 1 d . . . . .
H12 H 0.6181 0.5699 0.6710 0.125 Uiso 1 1 calc R . . . .
C13 C 0.5051(2) 0.5566(2) 0.61888(14) 0.1030(14) Uani 1 1 d . . . . .
C14 C 0.47195(17) 0.55707(17) 0.56155(14) 0.0858(10) Uani 1 1 d . . . . .
C15 C 0.38631(17) 0.54659(18) 0.55005(13) 0.0879(11) Uani 1 1 d . . . . .
C16 C 0.36708(18) 0.54137(18) 0.59986(13) 0.0917(11) Uani 1 1 d . . . . .
C17 C 0.28372(17) 0.53110(17) 0.59215(14) 0.0877(11) Uani 1 1 d . . . . .
H17 H 0.2600 0.5256 0.6219 0.105 Uiso 1 1 calc R . . . .
C18 C 0.24054(17) 0.52996(16) 0.53671(13) 0.0796(9) Uani 1 1 d . . . . .
C19 C 0.15456(17) 0.52024(17) 0.51448(12) 0.0848(10) Uani 1 1 d . . . . .
C20 C 0.11256(17) 0.52337(19) 0.45572(14) 0.0926(12) Uani 1 1 d . . . . .
C21 C 0.10468(18) 0.50808(19) 0.54813(14) 0.0942(12) Uani 1 1 d . . . . .
H21 H 0.1288 0.5061 0.5872 0.113 Uiso 1 1 calc R . . . .
C22 C 0.02121(17) 0.49856(16) 0.52850(13) 0.0832(10) Uani 1 1 d . . . . .
C23 C -0.02703(17) 0.48697(16) 0.56502(12) 0.0816(10) Uani 1 1 d . . . . .
C24 C 0.43957(18) 0.5494(2) 0.64965(14) 0.1044(15) Uani 1 1 d . . . . .
C25 C 0.8860(2) 0.6023(2) 0.62642(17) 0.1149(16) Uani 1 1 d . . . . .
C26 C 0.9708(2) 0.61587(19) 0.63639(17) 0.1026(13) Uani 1 1 d . . . . .
C27 C 0.8655(2) 0.5885(2) 0.67658(19) 0.1130(15) Uani 1 1 d . . . . .
C28 C 0.4561(2) 0.50114(18) 0.68991(16) 0.0939(9) Uani 1 1 d . U . . .
H28A H 0.5097 0.5064 0.7172 0.113 Uiso 1 1 calc R . . . .
H28B H 0.4149 0.5014 0.7110 0.113 Uiso 1 1 calc R . . . .
C29 C 0.4560(3) 0.4462(2) 0.6644(2) 0.1134(10) Uani 1 1 d . U . . .
H29 H 0.4056 0.4442 0.6327 0.136 Uiso 1 1 calc R . . . .
C30 C 0.5259(4) 0.4338(2) 0.6398(2) 0.1281(12) Uani 1 1 d . U . . .
H30A H 0.5157 0.3993 0.6215 0.154 Uiso 1 1 calc R . . . .
H30B H 0.5257 0.4598 0.6104 0.154 Uiso 1 1 calc R . . . .
C31 C 0.6053(4) 0.4332(3) 0.6783(3) 0.1445(14) Uani 1 1 d . U . . .
H31A H 0.6073 0.4053 0.7060 0.173 Uiso 1 1 calc R . . . .
H31B H 0.6145 0.4667 0.6986 0.173 Uiso 1 1 calc R . . . .
C32 C 0.6732(5) 0.4246(3) 0.6512(3) 0.1648(18) Uani 1 1 d . U . . .
H32A H 0.6452 0.4198 0.6112 0.198 Uiso 1 1 calc R . . . .
H32B H 0.7007 0.4588 0.6540 0.198 Uiso 1 1 calc R . . . .
C33 C 0.7273(7) 0.3936(4) 0.6605(4) 0.215(3) Uani 1 1 d . U . . .
C34 C 0.4462(3) 0.4059(2) 0.7061(2) 0.1219(12) Uani 1 1 d . U . . .
H34A H 0.4931 0.4085 0.7396 0.146 Uiso 1 1 calc R . . . .
H34B H 0.3967 0.4141 0.7176 0.146 Uiso 1 1 calc R . . . .
C35 C 0.4405(4) 0.3534(2) 0.6866(3) 0.1440(15) Uani 1 1 d . U . . .
H35A H 0.4912 0.3442 0.6770 0.173 Uiso 1 1 calc R . . . .
H35B H 0.3951 0.3507 0.6522 0.173 Uiso 1 1 calc R . . . .
C36 C 0.4260(6) 0.3125(3) 0.7323(4) 0.185(2) Uani 1 1 d . U . . .
C37 C 0.4312(3) 0.59847(18) 0.68317(18) 0.1009(10) Uani 1 1 d . U . . .
H37A H 0.3846 0.5930 0.6989 0.121 Uiso 1 1 calc R . . . .
H37B H 0.4805 0.6011 0.7150 0.121 Uiso 1 1 calc R . . . .
C38 C 0.4191(3) 0.6511(2) 0.6529(2) 0.1340(14) Uani 1 1 d D U . . .
H38 H 0.4449 0.6492 0.6215 0.161 Uiso 1 1 calc R . . . .
C39 C 0.3304(4) 0.6629(3) 0.6288(4) 0.188(3) Uani 1 1 d D U . . .
C40 C 0.4589(6) 0.6943(3) 0.6911(4) 0.197(3) Uani 1 1 d D 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 C4 1.719(5) . ?
Cl2 C5 1.731(4) . ?
S1 C11 1.761(3) . ?
S1 C14 1.689(3) . ?
S2 C15 1.711(3) . ?
S2 C18 1.752(3) . ?
S3 N3 1.622(3) . ?
S3 N4 1.614(3) 3_566 ?
O1 C1 1.224(4) . ?
N1 C26 1.141(5) . ?
N2 C27 1.148(6) . ?
N3 C23 1.332(4) . ?
N4 S3 1.614(3) 3_566 ?
N4 C20 1.347(4) . ?
C1 C2 1.492(5) . ?
C1 C9 1.465(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(5) . ?
C4 C5 1.335(6) . ?
C5 C6 1.399(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(5) . ?
C7 C8 1.459(5) . ?
C8 C9 1.454(4) . ?
C8 C25 1.384(5) . ?
C9 C10 1.367(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 C12 1.430(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(5) . ?
C13 C14 1.387(5) . ?
C13 C24 1.534(5) . ?
C14 C15 1.440(4) . ?
C15 C16 1.375(5) . ?
C16 C17 1.412(4) . ?
C16 C24 1.511(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 C19 1.446(4) . ?
C19 C20 1.447(4) . ?
C19 C21 1.386(5) . ?
C20 C23 1.438(4) 3_566 ?
C21 H21 0.9500 . ?
C21 C22 1.400(4) . ?
C22 C22 1.411(6) 3_566 ?
C22 C23 1.418(5) . ?
C23 C20 1.438(4) 3_566 ?
C24 C28 1.572(6) . ?
C24 C37 1.539(6) . ?
C25 C26 1.446(5) . ?
C25 C27 1.433(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.547(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.520(7) . ?
C29 C34 1.509(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.434(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.195(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.426(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.618(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.502(2) . ?
C38 C40 1.499(2) . ?

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
C14 S1 C11 90.40(15) . . ?
C15 S2 C18 90.67(14) . . ?
N4 S3 N3 100.48(14) 3_566 . ?
C23 N3 S3 107.2(2) . . ?
C20 N4 S3 106.2(2) . 3_566 ?
O1 C1 C2 125.2(3) . . ?
O1 C1 C9 128.0(3) . . ?
C9 C1 C2 106.8(3) . . ?
C3 C2 C1 126.8(3) . . ?
C7 C2 C1 108.8(3) . . ?
C7 C2 C3 124.2(3) . . ?
C2 C3 H3 122.5 . . ?
C2 C3 C4 115.1(4) . . ?
C4 C3 H3 122.5 . . ?
C3 C4 Cl1 116.5(3) . . ?
C5 C4 Cl1 122.2(3) . . ?
C5 C4 C3 121.2(4) . . ?
C4 C5 Cl2 120.3(3) . . ?
C4 C5 C6 124.1(3) . . ?
C6 C5 Cl2 115.6(3) . . ?
C5 C6 H6 121.9 . . ?
C5 C6 C7 116.3(4) . . ?
C7 C6 H6 121.9 . . ?
C2 C7 C6 118.9(4) . . ?
C2 C7 C8 109.0(3) . . ?
C6 C7 C8 132.0(4) . . ?
C9 C8 C7 108.5(3) . . ?
C25 C8 C7 125.0(3) . . ?
C25 C8 C9 126.3(3) . . ?
C8 C9 C1 106.8(3) . . ?
C10 C9 C1 126.2(3) . . ?
C10 C9 C8 127.0(3) . . ?
C9 C10 H10 113.1 . . ?
C9 C10 C11 133.7(3) . . ?
C11 C10 H10 113.1 . . ?
C10 C11 S1 129.5(3) . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 S1 109.6(2) . . ?
C11 C12 H12 123.3 . . ?
C13 C12 C11 113.4(3) . . ?
C13 C12 H12 123.3 . . ?
C12 C13 C14 112.0(3) . . ?
C12 C13 C24 136.2(3) . . ?
C14 C13 C24 111.5(3) . . ?
C13 C14 S1 114.5(2) . . ?
C13 C14 C15 108.2(3) . . ?
C15 C14 S1 137.2(3) . . ?
C14 C15 S2 138.2(3) . . ?
C16 C15 S2 113.1(2) . . ?
C16 C15 C14 108.7(3) . . ?
C15 C16 C17 112.2(3) . . ?
C15 C16 C24 112.5(3) . . ?
C17 C16 C24 135.3(3) . . ?
C16 C17 H17 123.6 . . ?
C18 C17 C16 112.7(3) . . ?
C18 C17 H17 123.6 . . ?
C17 C18 S2 111.3(2) . . ?
C17 C18 C19 126.8(3) . . ?
C19 C18 S2 121.8(2) . . ?
C18 C19 C20 123.4(3) . . ?
C21 C19 C18 122.5(3) . . ?
C21 C19 C20 114.0(3) . . ?
N4 C20 C19 124.5(3) . . ?
N4 C20 C23 113.5(3) . 3_566 ?
C23 C20 C19 122.0(3) 3_566 . ?
C19 C21 H21 117.7 . . ?
C19 C21 C22 124.5(3) . . ?
C22 C21 H21 117.7 . . ?
C21 C22 C22 122.6(4) . 3_566 ?
C21 C22 C23 122.0(3) . . ?
C22 C22 C23 115.4(3) 3_566 . ?
N3 C23 C20 112.6(3) . 3_566 ?
N3 C23 C22 125.8(3) . . ?
C22 C23 C20 121.5(3) . 3_566 ?
C13 C24 C28 112.6(3) . . ?
C13 C24 C37 111.3(4) . . ?
C16 C24 C13 98.9(3) . . ?
C16 C24 C28 112.4(4) . . ?
C16 C24 C37 112.4(4) . . ?
C37 C24 C28 109.0(3) . . ?
C8 C25 C26 121.5(4) . . ?
C8 C25 C27 125.9(3) . . ?
C27 C25 C26 112.6(3) . . ?
N1 C26 C25 175.6(5) . . ?
N2 C27 C25 177.0(4) . . ?
C24 C28 H28A 107.7 . . ?
C24 C28 H28B 107.7 . . ?
H28A C28 H28B 107.1 . . ?
C29 C28 C24 118.5(3) . . ?
C29 C28 H28A 107.7 . . ?
C29 C28 H28B 107.7 . . ?
C28 C29 H29 106.0 . . ?
C30 C29 C28 116.3(4) . . ?
C30 C29 H29 106.0 . . ?
C34 C29 C28 109.3(4) . . ?
C34 C29 H29 106.0 . . ?
C34 C29 C30 112.4(4) . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 C29 116.1(5) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C30 C31 C32 114.1(6) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 104.4 . . ?
C31 C32 H32B 104.4 . . ?
H32A C32 H32B 105.6 . . ?
C33 C32 C31 131.4(9) . . ?
C33 C32 H32A 104.4 . . ?
C33 C32 H32B 104.4 . . ?
C29 C34 H34A 108.5 . . ?
C29 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C29 115.1(5) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C34 C35 C36 112.5(6) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C24 C37 H37A 107.8 . . ?
C24 C37 H37B 107.8 . . ?
H37A C37 H37B 107.1 . . ?
C38 C37 C24 118.2(4) . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
C37 C38 H38 108.2 . . ?
C39 C38 C37 111.0(5) . . ?
C39 C38 H38 108.2 . . ?
C40 C38 C37 111.2(5) . . ?
C40 C38 H38 108.2 . . ?
C40 C38 C39 109.8(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
Cl1 C4 C5 Cl2 2.4(6) . . . . ?
Cl1 C4 C5 C6 179.9(4) . . . . ?
Cl2 C5 C6 C7 178.9(4) . . . . ?
S1 C11 C12 C13 1.6(6) . . . . ?
S1 C14 C15 S2 -3.9(9) . . . . ?
S1 C14 C15 C16 178.1(4) . . . . ?
S2 C15 C16 C17 1.4(5) . . . . ?
S2 C15 C16 C24 -177.0(3) . . . . ?
S2 C18 C19 C20 -6.1(6) . . . . ?
S2 C18 C19 C21 175.3(4) . . . . ?
S3 N3 C23 C20 -0.6(5) . . . 3_566 ?
S3 N3 C23 C22 -176.7(4) . . . . ?
S3 N4 C20 C19 -179.0(4) 3_566 . . . ?
S3 N4 C20 C23 1.5(5) 3_566 . . 3_566 ?
O1 C1 C2 C3 1.4(9) . . . . ?
O1 C1 C2 C7 176.0(5) . . . . ?
O1 C1 C9 C8 -178.2(5) . . . . ?
O1 C1 C9 C10 0.6(9) . . . . ?
N4 S3 N3 C23 -0.3(3) 3_566 . . . ?
C1 C2 C3 C4 175.2(5) . . . . ?
C1 C2 C7 C6 -179.5(4) . . . . ?
C1 C2 C7 C8 3.5(6) . . . . ?
C1 C9 C10 C11 3.3(9) . . . . ?
C2 C1 C9 C8 -0.3(5) . . . . ?
C2 C1 C9 C10 178.5(5) . . . . ?
C2 C3 C4 Cl1 179.0(4) . . . . ?
C2 C3 C4 C5 3.4(7) . . . . ?
C2 C7 C8 C9 -3.7(6) . . . . ?
C2 C7 C8 C25 -179.2(5) . . . . ?
C3 C2 C7 C6 -4.7(8) . . . . ?
C3 C2 C7 C8 178.3(5) . . . . ?
C3 C4 C5 Cl2 177.7(4) . . . . ?
C3 C4 C5 C6 -4.7(8) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C5 C6 C7 C2 3.3(7) . . . . ?
C5 C6 C7 C8 179.6(5) . . . . ?
C6 C7 C8 C9 179.8(5) . . . . ?
C6 C7 C8 C25 4.3(9) . . . . ?
C7 C2 C3 C4 1.3(7) . . . . ?
C7 C8 C9 C1 2.4(5) . . . . ?
C7 C8 C9 C10 -176.4(5) . . . . ?
C7 C8 C25 C26 0.3(8) . . . . ?
C7 C8 C25 C27 -176.6(5) . . . . ?
C8 C9 C10 C11 -178.1(5) . . . . ?
C9 C1 C2 C3 -176.6(5) . . . . ?
C9 C1 C2 C7 -2.0(6) . . . . ?
C9 C8 C25 C26 -174.4(5) . . . . ?
C9 C8 C25 C27 8.7(9) . . . . ?
C9 C10 C11 S1 1.7(9) . . . . ?
C9 C10 C11 C12 -177.2(5) . . . . ?
C10 C11 C12 C13 -179.3(5) . . . . ?
C11 S1 C14 C13 -2.2(4) . . . . ?
C11 S1 C14 C15 -178.4(5) . . . . ?
C11 C12 C13 C14 -3.3(7) . . . . ?
C11 C12 C13 C24 -176.3(6) . . . . ?
C12 C13 C14 S1 3.6(6) . . . . ?
C12 C13 C14 C15 -179.2(4) . . . . ?
C12 C13 C24 C16 177.9(6) . . . . ?
C12 C13 C24 C28 -63.3(8) . . . . ?
C12 C13 C24 C37 59.5(8) . . . . ?
C13 C14 C15 S2 179.7(4) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C13 C24 C28 C29 -63.6(5) . . . . ?
C13 C24 C37 C38 52.0(5) . . . . ?
C14 S1 C11 C10 -178.6(5) . . . . ?
C14 S1 C11 C12 0.4(4) . . . . ?
C14 C13 C24 C16 4.8(5) . . . . ?
C14 C13 C24 C28 123.7(4) . . . . ?
C14 C13 C24 C37 -113.6(4) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C14 C15 C16 C24 1.5(6) . . . . ?
C15 S2 C18 C17 -0.2(3) . . . . ?
C15 S2 C18 C19 -178.9(4) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C15 C16 C24 C13 -3.7(5) . . . . ?
C15 C16 C24 C28 -122.7(4) . . . . ?
C15 C16 C24 C37 113.9(4) . . . . ?
C16 C17 C18 S2 1.0(5) . . . . ?
C16 C17 C18 C19 179.6(4) . . . . ?
C16 C24 C28 C29 47.1(4) . . . . ?
C16 C24 C37 C38 -57.8(5) . . . . ?
C17 C16 C24 C13 178.4(5) . . . . ?
C17 C16 C24 C28 59.4(7) . . . . ?
C17 C16 C24 C37 -64.1(7) . . . . ?
C17 C18 C19 C20 175.4(4) . . . . ?
C17 C18 C19 C21 -3.2(7) . . . . ?
C18 S2 C15 C14 -178.5(5) . . . . ?
C18 S2 C15 C16 -0.7(4) . . . . ?
C18 C19 C20 N4 0.1(7) . . . . ?
C18 C19 C20 C23 179.5(4) . . . 3_566 ?
C18 C19 C21 C22 179.8(4) . . . . ?
C19 C21 C22 C22 -1.2(8) . . . 3_566 ?
C19 C21 C22 C23 -179.1(4) . . . . ?
C20 C19 C21 C22 1.0(7) . . . . ?
C21 C19 C20 N4 178.8(4) . . . . ?
C21 C19 C20 C23 -1.8(6) . . . 3_566 ?
C21 C22 C23 N3 -3.4(7) . . . . ?
C21 C22 C23 C20 -179.2(4) . . . 3_566 ?
C22 C22 C23 N3 178.5(5) 3_566 . . . ?
C22 C22 C23 C20 2.7(7) 3_566 . . 3_566 ?
C24 C13 C14 S1 178.4(3) . . . . ?
C24 C13 C14 C15 -4.3(6) . . . . ?
C24 C16 C17 C18 176.4(5) . . . . ?
C24 C28 C29 C30 69.2(5) . . . . ?
C24 C28 C29 C34 -162.1(4) . . . . ?
C24 C37 C38 C39 90.9(6) . . . . ?
C24 C37 C38 C40 -146.5(6) . . . . ?
C25 C8 C9 C1 177.8(5) . . . . ?
C25 C8 C9 C10 -1.0(8) . . . . ?
C28 C24 C37 C38 176.9(3) . . . . ?
C28 C29 C30 C31 63.9(7) . . . . ?
C28 C29 C34 C35 176.6(5) . . . . ?
C29 C30 C31 C32 -175.8(6) . . . . ?
C29 C34 C35 C36 -177.3(5) . . . . ?
C30 C29 C34 C35 -52.6(7) . . . . ?
C30 C31 C32 C33 -126.8(13) . . . . ?
C34 C29 C30 C31 -63.2(7) . . . . ?
C37 C24 C28 C29 172.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.635 0.000 -0.552 7479.7 2470.9 ?
2 0.250 0.503 0.250 11.6 6.6 ?
3 0.750 0.497 0.750 11.6 6.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
