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

data_20200922
_database_code_depnum_ccdc_archive 'CCDC 2120337'
loop_
_audit_author_name
_audit_author_address
'xiaoxuan Zhou'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[2+2]HT1'
_chemical_formula_moiety         '0.129(C22 H16 O2 S2)'
_chemical_formula_sum            'C2.84 H2.06 O0.26 S0.26'
_chemical_formula_weight         48.58
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.151(2)
_cell_length_b                   8.7194(6)
_cell_length_c                   16.9591(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.173(4)
_cell_angle_gamma                90
_cell_volume                     3767.5(5)
_cell_formula_units_Z            62
_cell_measurement_reflns_used    7484
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      63.64
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1568
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        63.658
_diffrn_reflns_theta_max         63.658
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2479
_reflns_number_total             3073
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00089(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.057
_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)+(0.0696P)²+3.5564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C00B(H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
;
_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
S001 S 0.44269(4) 0.85040(9) 0.64064(5) 0.0764(3) Uani 1 1 d . . . . .
S002 S 0.48962(3) 0.60446(11) 0.58007(6) 0.0805(3) Uani 1 1 d . . . . .
O003 O 0.37728(9) 0.7271(2) 0.70257(14) 0.0719(6) Uani 1 1 d . . . . .
O004 O 0.45629(9) 0.3284(3) 0.61315(17) 0.0831(7) Uani 1 1 d . . . . .
C005 C 0.33611(10) 0.3490(3) 0.63320(17) 0.0526(6) Uani 1 1 d . . . . .
H005 H 0.313794 0.274598 0.644888 0.063 Uiso 1 1 calc R U . . .
C006 C 0.38065(10) 0.2288(3) 0.81102(16) 0.0521(6) Uani 1 1 d . . . . .
C007 C 0.35813(10) 0.4632(3) 0.71076(16) 0.0520(6) Uani 1 1 d . . . . .
H007 H 0.333999 0.491651 0.736295 0.062 Uiso 1 1 calc R U . . .
C008 C 0.39918(10) 0.3362(3) 0.76033(17) 0.0523(6) Uani 1 1 d . . . . .
H008 H 0.434183 0.378033 0.795579 0.063 Uiso 1 1 calc R U . . .
C009 C 0.42148(10) 0.5478(3) 0.65256(17) 0.0533(6) Uani 1 1 d . . . . .
C00A C 0.38530(10) 0.5940(3) 0.68948(17) 0.0527(6) Uani 1 1 d . . . . .
C00B C 0.39238(10) 0.2827(3) 0.66873(17) 0.0539(6) Uani 1 1 d . . . . .
H00B H 0.394987 0.171990 0.661434 0.065 Uiso 1 1 calc R U . . .
C00C C 0.37842(10) 0.0722(3) 0.80072(17) 0.0585(7) Uani 1 1 d . . . . .
H00C H 0.388461 0.028032 0.760227 0.070 Uiso 1 1 calc R U . . .
C00D C 0.30696(11) 0.4052(3) 0.54102(18) 0.0587(7) Uani 1 1 d . . . . .
C00E C 0.42655(11) 0.3829(3) 0.64120(18) 0.0575(7) Uani 1 1 d . . . . .
C00F C 0.44859(11) 0.6553(3) 0.62790(17) 0.0585(7) Uani 1 1 d . . . . .
C00G C 0.36142(12) -0.0207(4) 0.8498(2) 0.0720(8) Uani 1 1 d . . . . .
H00G H 0.360175 -0.126511 0.842252 0.086 Uiso 1 1 calc R U . . .
C00H C 0.36606(13) 0.2906(4) 0.8733(2) 0.0709(8) Uani 1 1 d . . . . .
H00H H 0.368226 0.395983 0.882449 0.085 Uiso 1 1 calc R U . . .
C00I C 0.34850(14) 0.1988(4) 0.9215(2) 0.0818(10) Uani 1 1 d . . . . .
H00I H 0.338170 0.242557 0.961762 0.098 Uiso 1 1 calc R U . . .
C00J C 0.34630(13) 0.0436(4) 0.9101(2) 0.0821(10) Uani 1 1 d . . . . .
H00J H 0.334657 -0.018751 0.942805 0.099 Uiso 1 1 calc R U . . .
C00K C 0.31763(14) 0.3479(4) 0.4744(2) 0.0770(9) Uani 1 1 d . . . . .
H00K H 0.344760 0.277650 0.487032 0.092 Uiso 1 1 calc R U . . .
C00L C 0.26698(12) 0.5106(4) 0.5212(2) 0.0801(9) Uani 1 1 d . . . . .
H00L H 0.259510 0.551242 0.565329 0.096 Uiso 1 1 calc R U . . .
C00M C 0.24911(18) 0.4977(6) 0.3707(3) 0.1062(15) Uani 1 1 d . . . . .
H00M H 0.229704 0.529234 0.313508 0.127 Uiso 1 1 calc R U . . .
C00N C 0.28845(18) 0.3936(5) 0.3891(2) 0.0965(12) Uani 1 1 d . . . . .
H00N H 0.295673 0.353410 0.344545 0.116 Uiso 1 1 calc R U . . .
C00O C 0.23789(14) 0.5562(5) 0.4356(3) 0.1020(13) Uani 1 1 d . . . . .
H00O H 0.210748 0.626571 0.422425 0.122 Uiso 1 1 calc R U . . .
C00P C 0.5029(3) 0.7984(7) 0.5585(4) 0.152(2) Uani 1 1 d . . . . .
H00P H 0.517902 0.821145 0.520507 0.183 Uiso 1 1 calc R U . . .
C00Q C 0.4897(2) 0.9070(6) 0.6011(5) 0.150(2) Uani 1 1 d . . . . .
H00Q H 0.503977 1.005182 0.609496 0.179 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00F 1.731(3) . ?
S001 C00Q 1.790(5) . ?
S002 C00F 1.728(3) . ?
S002 C00P 1.802(5) . ?
O003 C00A 1.221(3) . ?
O004 C00E 1.221(3) . ?
C005 H005 0.9800 . ?
C005 C007 1.554(4) . ?
C005 C00B 1.547(4) . ?
C005 C00D 1.505(4) . ?
C006 C008 1.507(4) . ?
C006 C00C 1.374(4) . ?
C006 C00H 1.394(4) . ?
C007 H007 0.9800 . ?
C007 C008 1.563(4) . ?
C007 C00A 1.500(4) . ?
C008 H008 0.9800 . ?
C008 C00B 1.554(4) . ?
C009 C00A 1.461(4) . ?
C009 C00E 1.466(4) . ?
C009 C00F 1.382(4) . ?
C00B H00B 0.9800 . ?
C00B C00E 1.513(4) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.385(4) . ?
C00D C00K 1.380(4) . ?
C00D C00L 1.379(4) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.382(4) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.377(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.365(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.385(5) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.387(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.362(6) . ?
C00M C00O 1.367(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.335(7) . ?
C00Q H00Q 0.9300 . ?

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
C00F S001 C00Q 95.7(2) . . ?
C00F S002 C00P 95.3(2) . . ?
C007 C005 H005 108.2 . . ?
C00B C005 H005 108.2 . . ?
C00B C005 C007 86.34(19) . . ?
C00D C005 H005 108.2 . . ?
C00D C005 C007 121.0(2) . . ?
C00D C005 C00B 122.8(2) . . ?
C00C C006 C008 123.6(2) . . ?
C00C C006 C00H 117.9(3) . . ?
C00H C006 C008 118.5(2) . . ?
C005 C007 H007 115.7 . . ?
C005 C007 C008 86.46(18) . . ?
C008 C007 H007 115.7 . . ?
C00A C007 C005 110.1(2) . . ?
C00A C007 H007 115.7 . . ?
C00A C007 C008 109.4(2) . . ?
C006 C008 C007 113.0(2) . . ?
C006 C008 H008 112.7 . . ?
C006 C008 C00B 117.3(2) . . ?
C007 C008 H008 112.7 . . ?
C00B C008 C007 85.79(19) . . ?
C00B C008 H008 112.7 . . ?
C00A C009 C00E 116.8(2) . . ?
C00F C009 C00A 121.2(2) . . ?
C00F C009 C00E 121.9(3) . . ?
O003 C00A C007 121.7(2) . . ?
O003 C00A C009 123.8(2) . . ?
C009 C00A C007 114.4(2) . . ?
C005 C00B C008 87.00(19) . . ?
C005 C00B H00B 116.0 . . ?
C008 C00B H00B 116.0 . . ?
C00E C00B C005 110.1(2) . . ?
C00E C00B C008 108.1(2) . . ?
C00E C00B H00B 116.0 . . ?
C006 C00C H00C 119.6 . . ?
C006 C00C C00G 120.9(3) . . ?
C00G C00C H00C 119.6 . . ?
C00K C00D C005 121.3(3) . . ?
C00L C00D C005 119.9(3) . . ?
C00L C00D C00K 118.7(3) . . ?
O004 C00E C009 123.6(3) . . ?
O004 C00E C00B 121.8(2) . . ?
C009 C00E C00B 114.6(2) . . ?
S002 C00F S001 115.44(16) . . ?
C009 C00F S001 122.3(2) . . ?
C009 C00F S002 122.2(2) . . ?
C00C C00G H00G 120.0 . . ?
C00J C00G C00C 120.1(3) . . ?
C00J C00G H00G 120.0 . . ?
C006 C00H H00H 119.3 . . ?
C00I C00H C006 121.4(3) . . ?
C00I C00H H00H 119.3 . . ?
C00H C00I H00I 120.1 . . ?
C00J C00I C00H 119.9(3) . . ?
C00J C00I H00I 120.1 . . ?
C00G C00J H00J 120.1 . . ?
C00I C00J C00G 119.8(3) . . ?
C00I C00J H00J 120.1 . . ?
C00D C00K H00K 119.6 . . ?
C00D C00K C00N 120.8(4) . . ?
C00N C00K H00K 119.6 . . ?
C00D C00L H00L 119.9 . . ?
C00D C00L C00O 120.3(4) . . ?
C00O C00L H00L 119.9 . . ?
C00N C00M H00M 119.7 . . ?
C00N C00M C00O 120.6(4) . . ?
C00O C00M H00M 119.7 . . ?
C00K C00N H00N 120.2 . . ?
C00M C00N C00K 119.6(4) . . ?
C00M C00N H00N 120.2 . . ?
C00L C00O H00O 120.0 . . ?
C00M C00O C00L 120.0(4) . . ?
C00M C00O H00O 120.0 . . ?
S002 C00P H00P 122.4 . . ?
C00Q C00P S002 115.3(3) . . ?
C00Q C00P H00P 122.4 . . ?
S001 C00Q H00Q 122.4 . . ?
C00P C00Q S001 115.3(4) . . ?
C00P C00Q H00Q 122.4 . . ?

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
S002 C00P C00Q S001 -20.2(8) . . . . ?
C005 C007 C008 C006 -89.9(2) . . . . ?
C005 C007 C008 C00B 28.03(18) . . . . ?
C005 C007 C00A O003 133.0(3) . . . . ?
C005 C007 C00A C009 -47.1(3) . . . . ?
C005 C00B C00E O004 -135.6(3) . . . . ?
C005 C00B C00E C009 45.5(3) . . . . ?
C005 C00D C00K C00N 176.1(3) . . . . ?
C005 C00D C00L C00O -176.2(3) . . . . ?
C006 C008 C00B C005 85.7(2) . . . . ?
C006 C008 C00B C00E -164.1(2) . . . . ?
C006 C00C C00G C00J 0.1(4) . . . . ?
C006 C00H C00I C00J 1.5(5) . . . . ?
C007 C005 C00B C008 28.30(17) . . . . ?
C007 C005 C00B C00E -79.9(2) . . . . ?
C007 C005 C00D C00K 134.2(3) . . . . ?
C007 C005 C00D C00L -49.0(4) . . . . ?
C007 C008 C00B C005 -28.14(18) . . . . ?
C007 C008 C00B C00E 82.1(2) . . . . ?
C008 C006 C00C C00G 179.5(2) . . . . ?
C008 C006 C00H C00I 179.6(3) . . . . ?
C008 C007 C00A O003 -133.6(3) . . . . ?
C008 C007 C00A C009 46.3(3) . . . . ?
C008 C00B C00E O004 130.9(3) . . . . ?
C008 C00B C00E C009 -48.1(3) . . . . ?
C00A C007 C008 C006 160.0(2) . . . . ?
C00A C007 C008 C00B -82.1(2) . . . . ?
C00A C009 C00E O004 -178.1(3) . . . . ?
C00A C009 C00E C00B 0.8(4) . . . . ?
C00A C009 C00F S001 1.2(4) . . . . ?
C00A C009 C00F S002 -177.36(19) . . . . ?
C00B C005 C007 C008 -28.14(17) . . . . ?
C00B C005 C007 C00A 81.2(2) . . . . ?
C00B C005 C00D C00K 26.8(4) . . . . ?
C00B C005 C00D C00L -156.4(3) . . . . ?
C00C C006 C008 C007 124.6(3) . . . . ?
C00C C006 C008 C00B 27.2(4) . . . . ?
C00C C006 C00H C00I -1.8(4) . . . . ?
C00C C00G C00J C00I -0.4(5) . . . . ?
C00D C005 C007 C008 -154.6(2) . . . . ?
C00D C005 C007 C00A -45.3(3) . . . . ?
C00D C005 C00B C008 153.3(2) . . . . ?
C00D C005 C00B C00E 45.0(3) . . . . ?
C00D C00K C00N C00M 0.7(5) . . . . ?
C00D C00L C00O C00M -0.6(5) . . . . ?
C00E C009 C00A O003 179.9(3) . . . . ?
C00E C009 C00A C007 0.0(3) . . . . ?
C00E C009 C00F S001 179.7(2) . . . . ?
C00E C009 C00F S002 1.2(4) . . . . ?
C00F S001 C00Q C00P 14.8(6) . . . . ?
C00F S002 C00P C00Q 15.0(6) . . . . ?
C00F C009 C00A O003 -1.5(4) . . . . ?
C00F C009 C00A C007 178.6(2) . . . . ?
C00F C009 C00E O004 3.3(5) . . . . ?
C00F C009 C00E C00B -177.8(2) . . . . ?
C00H C006 C008 C007 -56.9(3) . . . . ?
C00H C006 C008 C00B -154.3(2) . . . . ?
C00H C006 C00C C00G 1.0(4) . . . . ?
C00H C00I C00J C00G -0.4(5) . . . . ?
C00K C00D C00L C00O 0.7(5) . . . . ?
C00L C00D C00K C00N -0.8(5) . . . . ?
C00N C00M C00O C00L 0.6(6) . . . . ?
C00O C00M C00N C00K -0.6(6) . . . . ?
C00P S002 C00F S001 -4.3(3) . . . . ?
C00P S002 C00F C009 174.3(3) . . . . ?
C00Q S001 C00F S002 -4.0(3) . . . . ?
C00Q S001 C00F C009 177.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_201127-pl01-pwy
_database_code_depnum_ccdc_archive 'CCDC 2120342'
loop_
_audit_author_name
_audit_author_address
'xiaoxuan Zhou'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[2+2]HT2'
_chemical_formula_moiety         '2(C22 H16 Cl2 O2 S2), 2(C22 H15 Cl2 O2 S2)'
_chemical_formula_sum            'C88 H62 Cl8 O8 S8'
_chemical_formula_weight         1787.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9787(15)
_cell_length_b                   13.8453(17)
_cell_length_c                   14.023(2)
_cell_angle_alpha                75.109(12)
_cell_angle_beta                 71.440(13)
_cell_angle_gamma                70.545(11)
_cell_volume                     2220.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6630
_cell_measurement_theta_min      4.2160
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             918
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14903
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.690
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  57.00   1.00    6.00    --   -9.92  57.00  90.00   94
  2  ω    -65.00   5.00   1.00    6.00    --   -9.92 123.00 157.00   70
  3  ω    -81.00  18.00   1.00    6.00    --   -9.92 -57.00 -60.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248344000
_diffrn_orient_matrix_UB_12      0.0236747000
_diffrn_orient_matrix_UB_13      0.0227802000
_diffrn_orient_matrix_UB_21      0.0226643000
_diffrn_orient_matrix_UB_22      0.0264388000
_diffrn_orient_matrix_UB_23      -0.0487622000
_diffrn_orient_matrix_UB_31      -0.0496320000
_diffrn_orient_matrix_UB_32      0.0421807000
_diffrn_orient_matrix_UB_33      0.0058295000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5533
_reflns_number_total             8662
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8662
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.094
_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)+(0.0758P)²+0.3790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C42(0.5) S3(0.5) S4(0.5) S5(0.5) S6(0.5) C43(0.5) H43(0.5)
 C44(0.5) H44(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 C47(0.5) O5(0.5) O4(0.5)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C16(H16), C18(H18), C20(H20), C25(H25), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C45(H45A,H45B), C46(H46A,H46B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C14(H14), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
  C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.40747(6) 0.94846(6) 0.21156(7) 0.0672(3) Uani 1 1 d . . . . .
S2 S 0.64940(7) 0.88433(7) 0.11358(7) 0.0679(3) Uani 1 1 d . . . . .
Cl1 Cl 0.36694(9) 0.76611(11) -0.20973(9) 0.1059(4) Uani 1 1 d . . . . .
O1 O 0.71667(16) 0.67362(17) 0.12601(17) 0.0649(6) Uani 1 1 d . . . . .
C1 C 0.5234(2) 0.7458(2) 0.1970(2) 0.0476(6) Uani 1 1 d . . . . .
C2 C 0.9381(2) 0.8649(2) -0.0965(2) 0.0539(7) Uani 1 1 d . . . . .
C3 C 0.6236(2) 0.6602(2) 0.1712(2) 0.0506(7) Uani 1 1 d . . . . .
C4 C 0.5264(2) 0.8477(2) 0.1759(2) 0.0482(6) Uani 1 1 d . . . . .
C5 C 0.8465(2) 0.7296(2) -0.1181(2) 0.0524(7) Uani 1 1 d . . . . .
H5 H 0.766132 0.742187 -0.082242 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4180(2) 0.7169(2) 0.2505(2) 0.0546(7) Uani 1 1 d . . . . .
C7 C 0.8511(2) 0.9527(3) -0.1111(2) 0.0611(8) Uani 1 1 d . . . . .
H7 H 0.780887 0.945292 -0.106054 0.073 Uiso 1 1 calc R U . . .
C8 C 0.9205(2) 0.7581(2) -0.0683(2) 0.0597(8) Uani 1 1 d . . . . .
H8 H 0.893685 0.741637 0.006101 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8722(2) 0.7732(2) -0.2295(2) 0.0526(7) Uani 1 1 d . . . . .
C10 C 0.9397(2) 0.5433(2) -0.1721(2) 0.0585(8) Uani 1 1 d . . . . .
C11 C 0.9200(3) 0.6153(2) -0.1005(2) 0.0610(8) Uani 1 1 d . . . . .
H11 H 0.893167 0.582434 -0.030036 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9672(3) 1.0633(3) -0.1392(3) 0.0695(9) Uani 1 1 d . . . . .
C13 C 1.0410(3) 0.4671(2) -0.1931(3) 0.0671(9) Uani 1 1 d . . . . .
H13 H 1.094861 0.457145 -0.158330 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8651(3) 1.0512(3) -0.1328(2) 0.0669(9) Uani 1 1 d . . . . .
H14 H 0.805119 1.109015 -0.143102 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4661(3) 0.6064(2) 0.0841(3) 0.0660(9) Uani 1 1 d . . . . .
C16 C 0.5369(3) 0.5449(3) 0.3210(3) 0.0728(10) Uani 1 1 d . . . . .
H16 H 0.536674 0.472159 0.347448 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5677(3) 0.5844(3) 0.3954(3) 0.0689(9) Uani 1 1 d . . . . .
C18 C 0.6051(3) 0.5542(2) 0.2056(3) 0.0657(8) Uani 1 1 d . . . . .
H18 H 0.671767 0.496057 0.187912 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5465(3) 0.6224(3) -0.0054(3) 0.0708(9) Uani 1 1 d . . . . .
H19 H 0.622386 0.599617 -0.004963 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4303(3) 0.6023(3) 0.2810(3) 0.0694(9) Uani 1 1 d . . . . .
H20 H 0.361237 0.582213 0.320729 0.083 Uiso 1 1 calc R U . . .
C21 C 1.0695(3) 0.6929(3) -0.2155(4) 0.0819(12) Uani 1 1 d . . . . .
C22 C 0.8595(3) 0.5522(3) -0.2215(3) 0.0759(10) Uani 1 1 d . . . . .
H22 H 0.788792 0.599442 -0.205530 0.091 Uiso 1 1 calc R U . . .
C23 C 0.5232(3) 0.6965(3) 0.5169(3) 0.0855(11) Uani 1 1 d . . . . .
H23 H 0.471047 0.748060 0.552715 0.103 Uiso 1 1 calc R U . . .
C24 C 0.6738(3) 0.5419(3) 0.4131(3) 0.0816(11) Uani 1 1 d . . . . .
H24 H 0.725000 0.488589 0.379195 0.098 Uiso 1 1 calc R U . . .
C25 C 1.0140(3) 0.6642(3) -0.1070(3) 0.0746(10) Uani 1 1 d . . . . .
H25 H 1.064764 0.625507 -0.062749 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5174(3) 0.6715(3) -0.0955(3) 0.0753(10) Uani 1 1 d . . . . .
H26 H 0.573004 0.681873 -0.155203 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4055(3) 0.7049(3) -0.0968(3) 0.0720(9) Uani 1 1 d . . . . .
C28 C 0.4961(3) 0.5526(3) 0.1834(3) 0.0728(9) Uani 1 1 d . . . . .
H28 H 0.492403 0.480632 0.197034 0.087 Uiso 1 1 calc R U . . .
C29 C 0.9846(4) 0.4211(3) -0.3167(3) 0.0793(10) Uani 1 1 d . . . . .
C30 C 0.4934(3) 0.6603(3) 0.4496(3) 0.0760(10) Uani 1 1 d . . . . .
H30 H 0.420646 0.688179 0.440621 0.091 Uiso 1 1 calc R U . . .
C31 C 1.0415(3) 0.8797(3) -0.1062(3) 0.0766(10) Uani 1 1 d . . . . .
H31 H 1.102307 0.821915 -0.098120 0.092 Uiso 1 1 calc R U . . .
C32 C 1.0573(3) 0.9777(3) -0.1275(3) 0.0845(11) Uani 1 1 d . . . . .
H32 H 1.127606 0.985749 -0.133816 0.101 Uiso 1 1 calc R U . . .
C33 C 1.0633(3) 0.4060(3) -0.2645(3) 0.0803(10) Uani 1 1 d . . . . .
H33 H 1.131452 0.354723 -0.277347 0.096 Uiso 1 1 calc R U . . .
C34 C 0.7054(3) 0.5771(4) 0.4805(3) 0.0938(13) Uani 1 1 d . . . . .
H34 H 0.777114 0.547766 0.491811 0.113 Uiso 1 1 calc R U . . .
C35 C 0.6293(3) 0.6565(3) 0.5307(3) 0.0847(11) Uani 1 1 d . . . . .
C36 C 0.8829(4) 0.4916(3) -0.2945(3) 0.0892(12) Uani 1 1 d . . . . .
H36 H 0.828755 0.499451 -0.328277 0.107 Uiso 1 1 calc R U . . .
C37 C 0.3541(3) 0.6413(3) 0.0809(3) 0.0874(11) Uani 1 1 d . . . . .
H37 H 0.297998 0.632060 0.140474 0.105 Uiso 1 1 calc R U . . .
C38 C 0.3245(3) 0.6896(3) -0.0093(3) 0.0891(12) Uani 1 1 d . . . . .
H38 H 0.248848 0.711863 -0.010346 0.107 Uiso 1 1 calc R U . . .
C39 C 0.4807(4) 1.0467(3) 0.1829(4) 0.1125(16) Uani 1 1 d . . . . .
H39A H 0.432613 1.113673 0.160144 0.135 Uiso 1 1 calc R U . . .
H39B H 0.497293 1.050985 0.244176 0.135 Uiso 1 1 calc R U . . .
C40 C 0.5838(4) 1.0229(3) 0.1052(4) 0.1157(16) Uani 1 1 d . . . . .
H40A H 0.635915 1.056089 0.111385 0.139 Uiso 1 1 calc R U . . .
H40B H 0.568289 1.051011 0.038744 0.139 Uiso 1 1 calc R U . . .
Cl2 Cl 0.98473(11) 1.18755(9) -0.16428(9) 0.1090(4) Uani 1 1 d . . . . .
Cl3 Cl 0.67093(11) 0.70500(13) 0.61154(9) 0.1259(5) Uani 1 1 d . . . . .
O2 O 0.32605(16) 0.78032(18) 0.26748(18) 0.0737(7) Uani 1 1 d . . . . .
Cl4 Cl 1.01680(14) 0.35135(11) -0.41488(10) 0.1320(5) Uani 1 1 d . . . . .
O3 O 0.7963(2) 0.8217(2) -0.27155(19) 0.0831(7) Uani 1 1 d . . . . .
C41 C 0.9922(3) 0.7537(3) -0.2806(3) 0.0655(9) Uani 1 1 d . . . . .
C42 C 1.0061(10) 0.8023(7) -0.3944(7) 0.061(2) Uani 0.5 1 d . . P A 1
S3 S 1.19449(14) 0.77171(13) -0.41862(14) 0.0606(4) Uani 0.5 1 d . . P A 2
S4 S 1.1368(2) 0.7907(2) -0.4710(2) 0.1089(9) Uani 0.5 1 d . . P A 1
S5 S 0.97246(18) 0.85196(16) -0.45933(15) 0.0597(5) Uani 0.5 1 d . . P A 2
S6 S 0.8969(3) 0.8699(2) -0.45405(15) 0.0889(7) Uani 0.5 1 d . . P A 1
C43 C 1.0909(11) 0.8721(10) -0.5736(8) 0.083(4) Uani 0.5 1 d . U P A 1
H43 H 1.144150 0.896211 -0.628540 0.100 Uiso 0.5 1 calc R U P A 1
C44 C 0.9811(10) 0.9037(9) -0.5793(7) 0.124(3) Uani 0.5 1 d . U P A 1
H44 H 0.955090 0.936480 -0.637302 0.149 Uiso 0.5 1 calc R U P A 1
C45 C 1.1817(6) 0.8693(5) -0.5344(5) 0.0719(19) Uani 0.5 1 d . U P A 2
H45A H 1.153920 0.938678 -0.517440 0.086 Uiso 0.5 1 calc R U P A 2
H45B H 1.255012 0.863121 -0.583135 0.086 Uiso 0.5 1 calc R U P A 2
C46 C 1.0904(15) 0.8486(16) -0.5854(13) 0.122(7) Uani 0.5 1 d . U P A 2
H46A H 1.117266 0.781805 -0.607883 0.146 Uiso 0.5 1 calc R U P A 2
H46B H 1.069180 0.903992 -0.639880 0.146 Uiso 0.5 1 calc R U P A 2
C47 C 1.0497(8) 0.7846(7) -0.3690(8) 0.050(2) Uani 0.5 1 d . . P A 2
O5 O 1.1749(6) 0.6578(6) -0.2274(5) 0.0624(17) Uani 0.5 1 d . . P B 2
O4 O 1.1681(6) 0.6797(7) -0.2811(6) 0.094(3) Uani 0.5 1 d . . P B 1


_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
S1 C4 1.736(3) . ?
S1 C39 1.803(4) . ?
S2 C4 1.730(3) . ?
S2 C40 1.811(4) . ?
Cl1 C27 1.735(4) . ?
O1 C3 1.224(3) . ?
C1 C3 1.456(4) . ?
C1 C4 1.375(4) . ?
C1 C6 1.467(4) . ?
C2 C7 1.378(4) . ?
C2 C8 1.504(4) . ?
C2 C31 1.383(4) . ?
C3 C18 1.497(4) . ?
C5 H5 0.9800 . ?
C5 C8 1.545(4) . ?
C5 C9 1.495(4) . ?
C5 C11 1.556(4) . ?
C6 C20 1.500(4) . ?
C6 O2 1.217(3) . ?
C7 H7 0.9300 . ?
C7 C14 1.378(5) . ?
C8 H8 0.9800 . ?
C8 C25 1.532(5) . ?
C9 O3 1.223(3) . ?
C9 C41 1.456(4) . ?
C10 C11 1.500(4) . ?
C10 C13 1.384(4) . ?
C10 C22 1.383(4) . ?
C11 H11 0.9800 . ?
C11 C25 1.549(4) . ?
C12 C14 1.364(5) . ?
C12 C32 1.377(5) . ?
C12 Cl2 1.742(4) . ?
C13 H13 0.9300 . ?
C13 C33 1.375(5) . ?
C14 H14 0.9300 . ?
C15 C19 1.375(5) . ?
C15 C28 1.504(5) . ?
C15 C37 1.382(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.501(5) . ?
C16 C18 1.573(5) . ?
C16 C20 1.547(4) . ?
C17 C24 1.382(5) . ?
C17 C30 1.371(5) . ?
C18 H18 0.9800 . ?
C18 C28 1.550(4) . ?
C19 H19 0.9300 . ?
C19 C26 1.377(5) . ?
C20 H20 0.9800 . ?
C20 C28 1.557(5) . ?
C21 C25 1.474(6) . ?
C21 C41 1.475(5) . ?
C21 O5 1.261(7) . ?
C21 O4 1.304(9) . ?
C22 H22 0.9300 . ?
C22 C36 1.384(5) . ?
C23 H23 0.9300 . ?
C23 C30 1.378(5) . ?
C23 C35 1.359(5) . ?
C24 H24 0.9300 . ?
C24 C34 1.384(6) . ?
C25 H25 0.9800 . ?
C26 H26 0.9300 . ?
C26 C27 1.373(5) . ?
C27 C38 1.360(5) . ?
C28 H28 0.9800 . ?
C29 C33 1.370(5) . ?
C29 C36 1.352(6) . ?
C29 Cl4 1.747(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.383(6) . ?
C35 Cl3 1.746(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.378(5) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.431(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.542(10) . ?
C41 C47 1.276(12) . ?
C42 S4 1.675(11) . ?
C42 S6 1.747(10) . ?
S3 C45 1.839(7) . ?
S3 C47 1.748(10) . ?
S4 C43 1.720(13) . ?
S5 C46 1.934(17) . ?
S5 C47 1.749(7) . ?
S6 C44 1.787(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(18) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.695(19) . ?
C46 H46A 0.9700 . ?
C46 H46B 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
C4 S1 C39 96.45(17) . . ?
C4 S2 C40 95.95(18) . . ?
C3 C1 C6 115.8(2) . . ?
C4 C1 C3 122.9(2) . . ?
C4 C1 C6 121.3(2) . . ?
C7 C2 C8 121.5(3) . . ?
C7 C2 C31 116.9(3) . . ?
C31 C2 C8 121.6(3) . . ?
O1 C3 C1 122.5(3) . . ?
O1 C3 C18 122.2(3) . . ?
C1 C3 C18 115.3(2) . . ?
S2 C4 S1 115.14(17) . . ?
C1 C4 S1 122.4(2) . . ?
C1 C4 S2 122.4(2) . . ?
C8 C5 H5 115.8 . . ?
C8 C5 C11 87.3(2) . . ?
C9 C5 H5 115.8 . . ?
C9 C5 C8 108.9(2) . . ?
C9 C5 C11 109.6(2) . . ?
C11 C5 H5 115.8 . . ?
C1 C6 C20 115.4(2) . . ?
O2 C6 C1 123.1(3) . . ?
O2 C6 C20 121.5(3) . . ?
C2 C7 H7 119.0 . . ?
C14 C7 C2 122.0(3) . . ?
C14 C7 H7 119.0 . . ?
C2 C8 C5 120.6(2) . . ?
C2 C8 H8 108.9 . . ?
C2 C8 C25 121.3(3) . . ?
C5 C8 H8 108.9 . . ?
C25 C8 C5 86.0(2) . . ?
C25 C8 H8 108.9 . . ?
O3 C9 C5 120.9(3) . . ?
O3 C9 C41 124.5(3) . . ?
C41 C9 C5 114.6(3) . . ?
C13 C10 C11 120.8(3) . . ?
C22 C10 C11 121.6(3) . . ?
C22 C10 C13 117.6(3) . . ?
C5 C11 H11 109.6 . . ?
C10 C11 C5 120.5(2) . . ?
C10 C11 H11 109.6 . . ?
C10 C11 C25 120.2(3) . . ?
C25 C11 C5 85.0(2) . . ?
C25 C11 H11 109.6 . . ?
C14 C12 C32 120.3(3) . . ?
C14 C12 Cl2 119.9(3) . . ?
C32 C12 Cl2 119.8(3) . . ?
C10 C13 H13 119.4 . . ?
C33 C13 C10 121.2(3) . . ?
C33 C13 H13 119.4 . . ?
C7 C14 H14 120.2 . . ?
C12 C14 C7 119.7(3) . . ?
C12 C14 H14 120.2 . . ?
C19 C15 C28 122.4(3) . . ?
C19 C15 C37 117.8(3) . . ?
C37 C15 C28 119.8(3) . . ?
C17 C16 H16 108.7 . . ?
C17 C16 C18 120.2(3) . . ?
C17 C16 C20 122.4(3) . . ?
C18 C16 H16 108.7 . . ?
C20 C16 H16 108.7 . . ?
C20 C16 C18 86.1(2) . . ?
C24 C17 C16 119.7(3) . . ?
C30 C17 C16 122.7(3) . . ?
C30 C17 C24 117.5(4) . . ?
C3 C18 C16 108.3(3) . . ?
C3 C18 H18 115.9 . . ?
C3 C18 C28 111.1(2) . . ?
C16 C18 H18 115.9 . . ?
C28 C18 C16 85.8(3) . . ?
C28 C18 H18 115.9 . . ?
C15 C19 H19 119.2 . . ?
C15 C19 C26 121.5(3) . . ?
C26 C19 H19 119.2 . . ?
C6 C20 C16 111.5(3) . . ?
C6 C20 H20 116.0 . . ?
C6 C20 C28 107.0(3) . . ?
C16 C20 H20 116.0 . . ?
C16 C20 C28 86.5(3) . . ?
C28 C20 H20 116.0 . . ?
C25 C21 C41 115.1(3) . . ?
O5 C21 C25 108.3(4) . . ?
O5 C21 C41 136.6(5) . . ?
O4 C21 C25 142.4(5) . . ?
O4 C21 C41 102.3(5) . . ?
C10 C22 H22 119.6 . . ?
C10 C22 C36 120.9(3) . . ?
C36 C22 H22 119.6 . . ?
C30 C23 H23 120.2 . . ?
C35 C23 H23 120.2 . . ?
C35 C23 C30 119.5(4) . . ?
C17 C24 H24 119.4 . . ?
C17 C24 C34 121.2(4) . . ?
C34 C24 H24 119.4 . . ?
C8 C25 C11 88.0(2) . . ?
C8 C25 H25 115.7 . . ?
C11 C25 H25 115.7 . . ?
C21 C25 C8 110.0(3) . . ?
C21 C25 C11 108.5(3) . . ?
C21 C25 H25 115.7 . . ?
C19 C26 H26 120.2 . . ?
C27 C26 C19 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 Cl1 120.3(3) . . ?
C38 C27 Cl1 119.7(3) . . ?
C38 C27 C26 120.0(3) . . ?
C15 C28 C18 122.0(3) . . ?
C15 C28 C20 119.0(3) . . ?
C15 C28 H28 109.1 . . ?
C18 C28 C20 86.5(3) . . ?
C18 C28 H28 109.1 . . ?
C20 C28 H28 109.1 . . ?
C33 C29 Cl4 119.9(3) . . ?
C36 C29 C33 120.5(4) . . ?
C36 C29 Cl4 119.5(3) . . ?
C17 C30 C23 122.1(3) . . ?
C17 C30 H30 118.9 . . ?
C23 C30 H30 118.9 . . ?
C2 C31 H31 119.0 . . ?
C32 C31 C2 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C12 C32 C31 119.0(3) . . ?
C12 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C13 C33 H33 120.2 . . ?
C29 C33 C13 119.6(3) . . ?
C29 C33 H33 120.2 . . ?
C24 C34 H34 120.4 . . ?
C35 C34 C24 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C23 C35 C34 120.2(4) . . ?
C23 C35 Cl3 120.4(4) . . ?
C34 C35 Cl3 119.4(3) . . ?
C22 C36 H36 120.0 . . ?
C29 C36 C22 120.0(3) . . ?
C29 C36 H36 120.0 . . ?
C15 C37 H37 119.5 . . ?
C38 C37 C15 120.9(4) . . ?
C38 C37 H37 119.5 . . ?
C27 C38 C37 120.2(3) . . ?
C27 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
S1 C39 H39A 109.5 . . ?
S1 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 S1 110.8(3) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
S2 C40 H40A 109.2 . . ?
S2 C40 H40B 109.2 . . ?
C39 C40 S2 112.1(3) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C9 C41 C21 115.5(3) . . ?
C9 C41 C42 108.9(5) . . ?
C21 C41 C42 135.5(5) . . ?
C47 C41 C9 134.9(5) . . ?
C47 C41 C21 109.2(4) . . ?
C41 C42 S4 118.7(7) . . ?
C41 C42 S6 126.2(7) . . ?
S4 C42 S6 115.1(6) . . ?
C47 S3 C45 95.9(4) . . ?
C42 S4 C43 93.9(5) . . ?
C47 S5 C46 101.8(7) . . ?
C42 S6 C44 98.4(5) . . ?
S4 C43 H43 118.0 . . ?
C44 C43 S4 124.1(8) . . ?
C44 C43 H43 118.0 . . ?
S6 C44 H44 126.5 . . ?
C43 C44 S6 107.0(8) . . ?
C43 C44 H44 126.5 . . ?
S3 C45 H45A 110.1 . . ?
S3 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 S3 108.2(7) . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
S5 C46 H46A 113.0 . . ?
S5 C46 H46B 113.0 . . ?
C45 C46 S5 93.6(8) . . ?
C45 C46 H46A 113.0 . . ?
C45 C46 H46B 113.0 . . ?
H46A C46 H46B 110.4 . . ?
C41 C47 S3 131.8(6) . . ?
C41 C47 S5 115.8(6) . . ?
S3 C47 S5 112.5(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
S1 C39 C40 S2 -34.2(5) . . . . ?
Cl1 C27 C38 C37 -179.9(3) . . . . ?
O1 C3 C18 C16 130.5(3) . . . . ?
O1 C3 C18 C28 -136.9(3) . . . . ?
C1 C3 C18 C16 -48.4(3) . . . . ?
C1 C3 C18 C28 44.2(4) . . . . ?
C1 C6 C20 C16 40.3(4) . . . . ?
C1 C6 C20 C28 -52.7(3) . . . . ?
C2 C7 C14 C12 -0.8(5) . . . . ?
C2 C8 C25 C11 -151.4(3) . . . . ?
C2 C8 C25 C21 -42.4(4) . . . . ?
C2 C31 C32 C12 0.2(6) . . . . ?
C3 C1 C4 S1 -177.4(2) . . . . ?
C3 C1 C4 S2 1.6(4) . . . . ?
C3 C1 C6 C20 6.2(4) . . . . ?
C3 C1 C6 O2 -172.2(3) . . . . ?
C3 C18 C28 C15 42.9(4) . . . . ?
C3 C18 C28 C20 -79.4(3) . . . . ?
C4 S1 C39 C40 26.7(4) . . . . ?
C4 S2 C40 C39 24.6(4) . . . . ?
C4 C1 C3 O1 -2.3(4) . . . . ?
C4 C1 C3 C18 176.6(3) . . . . ?
C4 C1 C6 C20 -172.0(3) . . . . ?
C4 C1 C6 O2 9.6(4) . . . . ?
C5 C8 C25 C11 -27.7(2) . . . . ?
C5 C8 C25 C21 81.3(3) . . . . ?
C5 C9 C41 C21 0.9(4) . . . . ?
C5 C9 C41 C42 179.8(4) . . . . ?
C5 C9 C41 C47 -171.5(7) . . . . ?
C5 C11 C25 C8 27.5(2) . . . . ?
C5 C11 C25 C21 -82.9(3) . . . . ?
C6 C1 C3 O1 179.5(3) . . . . ?
C6 C1 C3 C18 -1.6(4) . . . . ?
C6 C1 C4 S1 0.7(4) . . . . ?
C6 C1 C4 S2 179.7(2) . . . . ?
C6 C20 C28 C15 -42.6(4) . . . . ?
C6 C20 C28 C18 82.3(3) . . . . ?
C7 C2 C8 C5 40.4(4) . . . . ?
C7 C2 C8 C25 145.7(3) . . . . ?
C7 C2 C31 C32 1.2(5) . . . . ?
C8 C2 C7 C14 177.3(3) . . . . ?
C8 C2 C31 C32 -177.0(3) . . . . ?
C8 C5 C9 O3 -132.4(3) . . . . ?
C8 C5 C9 C41 47.1(3) . . . . ?
C8 C5 C11 C10 -149.6(3) . . . . ?
C8 C5 C11 C25 -27.3(2) . . . . ?
C9 C5 C8 C2 42.1(4) . . . . ?
C9 C5 C8 C25 -82.2(3) . . . . ?
C9 C5 C11 C10 -40.4(4) . . . . ?
C9 C5 C11 C25 81.9(3) . . . . ?
C9 C41 C42 S4 -179.9(5) . . . . ?
C9 C41 C42 S6 -0.2(8) . . . . ?
C9 C41 C47 S3 169.6(4) . . . . ?
C9 C41 C47 S5 -10.8(10) . . . . ?
C10 C11 C25 C8 150.1(3) . . . . ?
C10 C11 C25 C21 39.7(4) . . . . ?
C10 C13 C33 C29 0.6(5) . . . . ?
C10 C22 C36 C29 1.4(6) . . . . ?
C11 C5 C8 C2 151.9(3) . . . . ?
C11 C5 C8 C25 27.6(2) . . . . ?
C11 C5 C9 O3 133.7(3) . . . . ?
C11 C5 C9 C41 -46.9(3) . . . . ?
C11 C10 C13 C33 -174.9(3) . . . . ?
C11 C10 C22 C36 173.9(3) . . . . ?
C13 C10 C11 C5 146.6(3) . . . . ?
C13 C10 C11 C25 43.5(4) . . . . ?
C13 C10 C22 C36 -4.3(5) . . . . ?
C14 C12 C32 C31 -1.9(6) . . . . ?
C15 C19 C26 C27 -0.3(5) . . . . ?
C15 C37 C38 C27 -0.8(6) . . . . ?
C16 C17 C24 C34 179.4(3) . . . . ?
C16 C17 C30 C23 -179.4(3) . . . . ?
C16 C18 C28 C15 150.9(3) . . . . ?
C16 C18 C28 C20 28.6(2) . . . . ?
C16 C20 C28 C15 -154.0(3) . . . . ?
C16 C20 C28 C18 -29.1(2) . . . . ?
C17 C16 C18 C3 -43.6(4) . . . . ?
C17 C16 C18 C28 -154.5(3) . . . . ?
C17 C16 C20 C6 45.4(4) . . . . ?
C17 C16 C20 C28 152.4(3) . . . . ?
C17 C24 C34 C35 -0.1(6) . . . . ?
C18 C16 C17 C24 -61.3(4) . . . . ?
C18 C16 C17 C30 120.4(4) . . . . ?
C18 C16 C20 C6 -78.3(3) . . . . ?
C18 C16 C20 C28 28.7(2) . . . . ?
C19 C15 C28 C18 27.3(5) . . . . ?
C19 C15 C28 C20 132.7(3) . . . . ?
C19 C15 C37 C38 0.6(6) . . . . ?
C19 C26 C27 Cl1 -179.6(3) . . . . ?
C19 C26 C27 C38 0.1(5) . . . . ?
C20 C16 C17 C24 -167.4(3) . . . . ?
C20 C16 C17 C30 14.3(5) . . . . ?
C20 C16 C18 C3 82.0(3) . . . . ?
C20 C16 C18 C28 -28.8(2) . . . . ?
C21 C41 C42 S4 -1.3(10) . . . . ?
C21 C41 C42 S6 178.4(4) . . . . ?
C21 C41 C47 S3 -3.2(10) . . . . ?
C21 C41 C47 S5 176.4(4) . . . . ?
C22 C10 C11 C5 -31.5(4) . . . . ?
C22 C10 C11 C25 -134.6(3) . . . . ?
C22 C10 C13 C33 3.3(5) . . . . ?
C24 C17 C30 C23 2.3(5) . . . . ?
C24 C34 C35 C23 2.5(6) . . . . ?
C24 C34 C35 Cl3 -177.3(3) . . . . ?
C25 C21 C41 C9 -2.3(4) . . . . ?
C25 C21 C41 C42 179.2(6) . . . . ?
C25 C21 C41 C47 172.0(5) . . . . ?
C26 C27 C38 C37 0.5(6) . . . . ?
C28 C15 C19 C26 179.7(3) . . . . ?
C28 C15 C37 C38 -179.2(4) . . . . ?
C30 C17 C24 C34 -2.2(5) . . . . ?
C30 C23 C35 C34 -2.5(6) . . . . ?
C30 C23 C35 Cl3 177.3(3) . . . . ?
C31 C2 C7 C14 -0.9(5) . . . . ?
C31 C2 C8 C5 -141.5(3) . . . . ?
C31 C2 C8 C25 -36.2(5) . . . . ?
C32 C12 C14 C7 2.2(5) . . . . ?
C33 C29 C36 C22 2.7(6) . . . . ?
C35 C23 C30 C17 0.0(6) . . . . ?
C36 C29 C33 C13 -3.7(6) . . . . ?
C37 C15 C19 C26 0.0(5) . . . . ?
C37 C15 C28 C18 -152.9(3) . . . . ?
C37 C15 C28 C20 -47.6(5) . . . . ?
C39 S1 C4 S2 -9.8(2) . . . . ?
C39 S1 C4 C1 169.3(3) . . . . ?
C40 S2 C4 S1 -5.7(2) . . . . ?
C40 S2 C4 C1 175.3(3) . . . . ?
Cl2 C12 C14 C7 -178.8(3) . . . . ?
Cl2 C12 C32 C31 179.1(3) . . . . ?
O2 C6 C20 C16 -141.3(3) . . . . ?
O2 C6 C20 C28 125.8(3) . . . . ?
Cl4 C29 C33 C13 174.7(3) . . . . ?
Cl4 C29 C36 C22 -175.7(3) . . . . ?
O3 C9 C41 C21 -179.6(3) . . . . ?
O3 C9 C41 C42 -0.8(5) . . . . ?
O3 C9 C41 C47 7.9(8) . . . . ?
C41 C21 C25 C8 -44.9(4) . . . . ?
C41 C21 C25 C11 49.8(4) . . . . ?
C41 C42 S4 C43 -172.6(7) . . . . ?
C41 C42 S6 C44 177.7(7) . . . . ?
C42 S4 C43 C44 -13.4(13) . . . . ?
C42 S6 C44 C43 -5.4(10) . . . . ?
S3 C45 C46 S5 53.2(8) . . . . ?
S4 C42 S6 C44 -2.5(7) . . . . ?
S4 C43 C44 S6 12.9(15) . . . . ?
S6 C42 S4 C43 7.6(7) . . . . ?
C45 S3 C47 C41 -166.0(8) . . . . ?
C45 S3 C47 S5 14.4(5) . . . . ?
C46 S5 C47 C41 -164.5(8) . . . . ?
C46 S5 C47 S3 15.2(8) . . . . ?
C47 S3 C45 C46 -45.4(8) . . . . ?
O5 C21 C25 C8 134.5(5) . . . . ?
O5 C21 C25 C11 -130.8(5) . . . . ?
O5 C21 C41 C9 178.5(6) . . . . ?
O5 C21 C41 C47 -7.2(9) . . . . ?
O4 C21 C25 C8 139.9(8) . . . . ?
O4 C21 C25 C11 -125.4(8) . . . . ?
O4 C21 C41 C9 174.7(5) . . . . ?
O4 C21 C41 C42 -3.8(8) . . . . ?

_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 0.500 0.000 0.500 222.8 47.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.316
_oxdiff_exptl_absorpt_empirical_full_min 0.612
_chemical_properties_physical    Light-sensitive,Photo-sensitive
