# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mb04
_database_code_depnum_ccdc_archive 'CCDC 2160878'
loop_
_audit_author_name
_audit_author_address
'FLAVIA POP'
;CNRS NATIONAL RESEARCH CENTRE  and UNIVERSITY OF ANGERS
France
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mb04                
;
PROBLEM: diffrn_measured_fraction_theta_full value Low . 0.925 Why?
RESPONSE: The cristal was very small and despite long exposure time, the
 intensities were low or not observable at theta 25 degrees.
;
_vrf_PLAT341_mb04                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01277 Ang.  
RESPONSE: These reflect the overall quality of the diffraction data.
;
# end Validation Reply Form

_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
flavia.pop@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H7 Br S'
_chemical_formula_sum            'C12 H7 Br S'
_chemical_formula_weight         263.15
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'crystalized by evaporation from Et2O'
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'
Br Br -0.6763 1.2805 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5776(10)
_cell_length_b                   6.4074(8)
_cell_length_c                   20.676(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.095(12)
_cell_angle_gamma                90
_cell_volume                     1003.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1130
_cell_measurement_temperature    150.2(7)
_cell_measurement_theta_max      72.1880
_cell_measurement_theta_min      4.2440
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    7.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 
'evaporation from diethyl ether solution'
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.023
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3635
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.596
_diffrn_reflns_theta_min         4.277
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.2(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00 102.00   1.00   15.00    --   43.24  38.00   0.00   80
  2  ω     46.00  90.00   1.00   15.00    --   43.24  38.00  60.00   44
  3  ω     55.00 104.00   1.00   15.00    --   43.24  38.00 -90.00   49
  4  ω     65.00  92.00   1.00   57.50    --  103.36 -61.00 -90.00   27
  5  ω     40.00 127.00   1.00   57.50    --  103.36 -45.00  30.00   87
  6  ω     34.00 126.00   1.00   57.50    --  103.36 -61.00 150.00   92
  7  ω    101.00 155.00   1.00   57.50    --  103.36  30.00-120.00   54
  8  ω     39.00 135.00   1.00   57.50    --  103.36 -77.00 -60.00   96
  9  ω     86.00 111.00   1.00   57.50    --  103.36  30.00 -60.00   25
 10  ω     80.00 121.00   1.00   57.50    --  103.36  30.00  30.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1849621000
_diffrn_orient_matrix_UB_12      0.0993401000
_diffrn_orient_matrix_UB_13      0.0032573000
_diffrn_orient_matrix_UB_21      -0.0394916000
_diffrn_orient_matrix_UB_22      0.1230633000
_diffrn_orient_matrix_UB_23      -0.0623222000
_diffrn_orient_matrix_UB_31      -0.0746616000
_diffrn_orient_matrix_UB_32      0.1810219000
_diffrn_orient_matrix_UB_33      0.0407107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1482
_reflns_number_total             1776
_reflns_odcompleteness_completeness 92.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.139
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.136
_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)+(0.0314P)²+12.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C6(H6), C11(H11), C5(H5), C10(H10), C8(H8)
;
_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
Br1 Br 0.20892(16) 0.70866(18) 0.01870(5) 0.0464(4) Uani 1 1 d . . . . .
S1 S 0.3290(3) 0.2853(4) 0.07540(11) 0.0368(6) Uani 1 1 d . . . . .
C1 C 0.2315(12) 0.5244(14) 0.0890(4) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.2027(12) 0.3291(16) 0.3951(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.197861 0.315855 0.439867 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3096(11) 0.2254(13) 0.1567(5) 0.0313(19) Uani 1 1 d . . . . .
C7 C 0.2780(10) 0.1848(14) 0.2906(4) 0.0271(18) Uani 1 1 d . . . . .
C3 C 0.2307(10) 0.3865(12) 0.1912(4) 0.0230(16) Uani 1 1 d . . . . .
C2 C 0.1876(12) 0.5599(13) 0.1504(4) 0.0261(17) Uani 1 1 d . . . . .
H2 H 0.135379 0.682460 0.164973 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3527(12) 0.0231(14) 0.2517(5) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.391820 -0.098386 0.271709 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2133(10) 0.3701(13) 0.2597(4) 0.0230(16) Uani 1 1 d . . . . .
C11 C 0.1423(11) 0.5307(14) 0.2987(4) 0.0289(18) Uani 1 1 d . . . . .
H11 H 0.097782 0.650872 0.279494 0.035 Uiso 1 1 calc R . . . .
C5 C 0.3683(11) 0.0409(14) 0.1867(5) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.416894 -0.066715 0.162323 0.041 Uiso 1 1 calc R . . . .
C10 C 0.1387(13) 0.5102(16) 0.3652(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.093331 0.617741 0.390403 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2732(12) 0.1701(16) 0.3580(5) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.318002 0.051692 0.378218 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.881(9) . ?
S1 C1 1.725(10) . ?
S1 C4 1.731(10) . ?
C1 C2 1.331(13) . ?
C9 C10 1.401(14) . ?
C9 C8 1.383(15) . ?
C4 C3 1.390(12) . ?
C4 C5 1.406(13) . ?
C7 C6 1.429(13) . ?
C7 C12 1.434(11) . ?
C7 C8 1.398(13) . ?
C3 C2 1.433(11) . ?
C3 C12 1.426(12) . ?
C6 C5 1.355(15) . ?
C12 C11 1.414(12) . ?
C11 C10 1.381(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
C1 S1 C4 90.1(4) . . ?
S1 C1 Br1 118.0(5) . . ?
C2 C1 Br1 127.4(7) . . ?
C2 C1 S1 114.5(7) . . ?
C8 C9 C10 119.9(8) . . ?
C3 C4 S1 111.8(7) . . ?
C3 C4 C5 122.3(9) . . ?
C5 C4 S1 125.9(7) . . ?
C6 C7 C12 119.0(8) . . ?
C8 C7 C6 121.6(8) . . ?
C8 C7 C12 119.4(8) . . ?
C4 C3 C2 111.8(8) . . ?
C4 C3 C12 119.7(8) . . ?
C12 C3 C2 128.3(8) . . ?
C1 C2 C3 111.8(8) . . ?
C5 C6 C7 122.2(8) . . ?
C3 C12 C7 118.1(7) . . ?
C11 C12 C7 118.5(7) . . ?
C11 C12 C3 123.3(7) . . ?
C10 C11 C12 120.5(9) . . ?
C6 C5 C4 118.6(9) . . ?
C11 C10 C9 120.7(9) . . ?
C9 C8 C7 120.9(9) . . ?

_olex2_exptl_crystal_mounting_method 'FOMBLIN FIBER ON A MICROMOUNT'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_fp393ac_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2160881'
loop_
_audit_author_name
_audit_author_address
'FLAVIA POP'
;CNRS NATIONAL RESEARCH CENTRE  and UNIVERSITY OF ANGERS
France
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_fp393ac_twin1_hklf5 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01165 Ang.  
RESPONSE: This reflects the overall quality of the diffraction data.
;
# end Validation Reply Form

_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
flavia.pop@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H10 O S4'
_chemical_formula_sum            'C27 H10 O S4'
_chemical_formula_weight         478.59
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.4315(15)
_cell_length_b                   12.3775(9)
_cell_length_c                   7.5999(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.791(7)
_cell_angle_gamma                90
_cell_volume                     1919.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    230.00(10)
_cell_measurement_theta_max      75.6120
_cell_measurement_theta_min      6.4230
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    4.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'evaporation from halogenated solvents'
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.974
_diffrn_reflns_theta_min         4.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -34.00   1.00    5.00    --  -41.11  57.00-120.00   31
  2  ω    -33.00  31.00   1.00    5.00    --  -41.11  57.00-120.00   64
  3  ω      5.00  32.00   1.00    5.00    --   41.11 -38.00  90.00   27
  4  ω      0.00  39.00   1.00    5.00    --   41.11 -38.00 -30.00   39
  5  ω     17.00 108.00   1.00    5.00    --   41.11  38.00 120.00   91
  6  ω     40.00  70.00   1.00   20.00    --  112.00 -61.00 120.00   30
  7  ω     40.00  71.00   1.00   20.00    --  112.00 -61.00   0.00   31
  8  ω     85.00 112.00   1.00   20.00    --  112.00  30.00 -90.00   27
  9  ω     40.00  65.00   1.00   20.00    --  112.00 -58.00 146.00   25
 10  ω    105.00 138.00   1.00   20.00    --  112.00  45.00 -60.00   33
 11  ω    103.00 158.00   1.00   20.00    --  112.00  30.00  60.00   55
 12  ω     43.00  68.00   1.00   20.00    --  112.00 -61.00-150.00   25
 13  ω     40.00  66.00   1.00   20.00    --  112.00 -61.00 -60.00   26
 14  ω    104.00 157.00   1.00   20.00    --  112.00  30.00-150.00   53
 15  ω     40.00  65.00   1.00   20.00    --  112.00 -61.00-120.00   25
 16  ω     42.00  69.00   1.00   20.00    --  112.00 -61.00  30.00   27
 17  ω     40.00  70.00   1.00   20.00    --  112.00 -61.00-180.00   30
 18  ω     85.00 137.00   1.00   20.00    --  112.00  77.00 -30.00   52
 19  ω    114.00 156.00   1.00   20.00    --  112.00  30.00 -90.00   42
 20  ω     87.00 126.00   1.00   20.00    --  112.00  30.00 150.00   39
 21  ω     97.00 139.00   1.00   20.00    --  112.00  61.00   0.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0441254000
_diffrn_orient_matrix_UB_12      -0.0679056000
_diffrn_orient_matrix_UB_13      -0.1160459000
_diffrn_orient_matrix_UB_21      0.0330076000
_diffrn_orient_matrix_UB_22      -0.0514053000
_diffrn_orient_matrix_UB_23      0.1663594000
_diffrn_orient_matrix_UB_31      -0.0516173000
_diffrn_orient_matrix_UB_32      -0.0907212000
_diffrn_orient_matrix_UB_33      -0.0071456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4034
_reflns_number_total             4844
_reflns_special_details          
;
 _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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.085
_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)+(0.1238P)²+3.1590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2103
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.535(3)
 0.465(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C20(H20), C10(H10), C7(H7), C21(H21), C11(H11), C22(H22),
 C24(H24), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.36226(6) 0.73545(11) 0.8550(2) 0.0330(3) Uani 1 1 d . . . . .
S3 S 0.36235(6) 0.26307(11) 0.5985(2) 0.0322(3) Uani 1 1 d . . . . .
S2 S 0.50094(6) 0.60799(13) 0.8317(3) 0.0450(5) Uani 1 1 d . . . . .
S1 S 0.50131(6) 0.39009(13) 0.6670(3) 0.0434(5) Uani 1 1 d . . . . .
O1 O 0.60801(17) 0.4994(5) 0.7646(12) 0.0649(13) Uani 1 1 d . . . . .
C27 C 0.3651(3) 0.6005(4) 0.7947(8) 0.0289(11) Uani 1 1 d . . . . .
C17 C 0.2540(2) 0.6409(4) 0.7367(7) 0.0243(10) Uani 1 1 d . . . . .
C14 C 0.2537(2) 0.3581(4) 0.6818(7) 0.0261(10) Uani 1 1 d . . . . .
C4 C 0.3653(3) 0.3964(4) 0.6608(8) 0.0315(12) Uani 1 1 d . . . . .
C19 C 0.1460(2) 0.5501(4) 0.6402(8) 0.0304(11) Uani 1 1 d . . . . .
C12 C 0.1456(2) 0.4502(4) 0.7520(7) 0.0272(10) Uani 1 1 d . . . . .
C16 C 0.3035(3) 0.5554(5) 0.7493(9) 0.0316(12) Uani 1 1 d . . . . .
C8 C 0.1609(2) 0.2556(4) 0.7905(9) 0.0339(12) Uani 1 1 d . . . . .
C25 C 0.2504(3) 0.8415(4) 0.7498(9) 0.0344(13) Uani 1 1 d . . . . .
H25 H 0.268372 0.905262 0.795133 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2802(2) 0.2585(5) 0.6423(8) 0.0300(11) Uani 1 1 d . . . . .
C26 C 0.2814(2) 0.7417(4) 0.7837(9) 0.0310(12) Uani 1 1 d . . . . .
C6 C 0.2492(3) 0.1572(5) 0.6643(8) 0.0320(11) Uani 1 1 d . . . . .
H6 H 0.267460 0.093405 0.624453 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1623(2) 0.7439(4) 0.5996(7) 0.0252(10) Uani 1 1 d . . . . .
C15 C 0.3035(2) 0.4437(4) 0.6956(7) 0.0237(10) Uani 1 1 d . . . . .
C3 C 0.4253(3) 0.4491(5) 0.7012(9) 0.0345(13) Uani 1 1 d . . . . .
C2 C 0.4252(3) 0.5486(5) 0.7781(9) 0.0346(13) Uani 1 1 d . . . . .
C20 C 0.0899(2) 0.5600(5) 0.5294(9) 0.0354(12) Uani 1 1 d . . . . .
H20 H 0.064758 0.498498 0.505896 0.043 Uiso 1 1 calc R . . . .
C13 C 0.1874(2) 0.3574(4) 0.7434(7) 0.0254(10) Uani 1 1 d . . . . .
C10 C 0.0683(3) 0.3435(5) 0.9174(8) 0.0357(12) Uani 1 1 d . . . . .
H10 H 0.032602 0.341260 0.988535 0.043 Uiso 1 1 calc R . . . .
C7 C 0.1919(3) 0.1577(4) 0.7458(8) 0.0332(12) Uani 1 1 d . . . . .
H7 H 0.172450 0.092296 0.773270 0.040 Uiso 1 1 calc R . . . .
C21 C 0.0695(3) 0.6566(5) 0.4524(9) 0.0402(14) Uani 1 1 d . . . . .
H21 H 0.032704 0.658771 0.375513 0.048 Uiso 1 1 calc R . . . .
C11 C 0.0889(2) 0.4414(4) 0.8461(8) 0.0317(11) Uani 1 1 d . . . . .
H11 H 0.063846 0.502979 0.862143 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1883(2) 0.6406(5) 0.6624(7) 0.0272(10) Uani 1 1 d . . . . .
C22 C 0.1042(2) 0.7487(4) 0.4909(8) 0.0325(11) Uani 1 1 d . . . . .
H22 H 0.089605 0.814653 0.445471 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1940(3) 0.8426(4) 0.6501(8) 0.0311(11) Uani 1 1 d . . . . .
H24 H 0.175529 0.908185 0.614166 0.037 Uiso 1 1 calc R . . . .
C1 C 0.5497(2) 0.4993(7) 0.7588(15) 0.0481(13) Uani 1 1 d . . . . .
C9 C 0.1016(2) 0.2521(5) 0.8805(7) 0.0322(11) Uani 1 1 d . . . . .
H9 H 0.085193 0.185617 0.914810 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S4 C27 1.734(6) . ?
S4 C26 1.715(5) . ?
S3 C4 1.717(5) . ?
S3 C5 1.727(5) . ?
S2 C2 1.743(6) . ?
S2 C1 1.779(8) . ?
S1 C3 1.746(5) . ?
S1 C1 1.795(8) . ?
O1 C1 1.190(6) . ?
C27 C16 1.404(7) . ?
C27 C2 1.397(8) . ?
C17 C16 1.464(7) . ?
C17 C26 1.407(7) . ?
C17 C18 1.431(7) . ?
C14 C5 1.385(8) . ?
C14 C15 1.469(7) . ?
C14 C13 1.454(7) . ?
C4 C15 1.427(7) . ?
C4 C3 1.410(7) . ?
C19 C12 1.500(6) . ?
C19 C20 1.395(8) . ?
C19 C18 1.420(8) . ?
C12 C13 1.435(7) . ?
C12 C11 1.395(7) . ?
C16 C15 1.442(6) . ?
C8 C13 1.425(7) . ?
C8 C7 1.416(8) . ?
C8 C9 1.421(8) . ?
C25 C26 1.406(8) . ?
C25 C24 1.348(9) . ?
C5 C6 1.419(8) . ?
C6 C7 1.350(8) . ?
C23 C18 1.456(7) . ?
C23 C22 1.415(7) . ?
C23 C24 1.426(7) . ?
C3 C2 1.363(6) . ?
C20 C21 1.387(8) . ?
C10 C11 1.400(8) . ?
C10 C9 1.356(8) . ?
C21 C22 1.366(8) . ?

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
C26 S4 C27 90.2(3) . . ?
C4 S3 C5 90.0(3) . . ?
C2 S2 C1 96.5(3) . . ?
C3 S1 C1 96.0(3) . . ?
C16 C27 S4 114.0(4) . . ?
C2 C27 S4 120.5(4) . . ?
C2 C27 C16 125.2(5) . . ?
C26 C17 C16 111.0(5) . . ?
C26 C17 C18 117.2(5) . . ?
C18 C17 C16 131.0(5) . . ?
C5 C14 C15 112.3(4) . . ?
C5 C14 C13 116.4(5) . . ?
C13 C14 C15 129.4(5) . . ?
C15 C4 S3 115.2(4) . . ?
C3 C4 S3 121.6(4) . . ?
C3 C4 C15 122.5(5) . . ?
C20 C19 C12 112.8(5) . . ?
C20 C19 C18 118.7(5) . . ?
C18 C19 C12 127.1(5) . . ?
C13 C12 C19 127.9(5) . . ?
C11 C12 C19 112.5(5) . . ?
C11 C12 C13 118.1(5) . . ?
C27 C16 C17 109.7(5) . . ?
C27 C16 C15 116.0(5) . . ?
C15 C16 C17 133.2(5) . . ?
C7 C8 C13 121.1(5) . . ?
C7 C8 C9 119.4(5) . . ?
C9 C8 C13 119.5(5) . . ?
C24 C25 C26 118.5(5) . . ?
C14 C5 S3 114.0(4) . . ?
C14 C5 C6 125.4(5) . . ?
C6 C5 S3 119.7(4) . . ?
C17 C26 S4 113.9(4) . . ?
C25 C26 S4 121.1(4) . . ?
C25 C26 C17 124.2(5) . . ?
C7 C6 C5 116.9(5) . . ?
C22 C23 C18 120.7(5) . . ?
C22 C23 C24 118.5(5) . . ?
C24 C23 C18 120.8(5) . . ?
C4 C15 C14 107.9(5) . . ?
C4 C15 C16 117.2(5) . . ?
C16 C15 C14 134.6(5) . . ?
C4 C3 S1 123.0(5) . . ?
C2 C3 S1 117.5(5) . . ?
C2 C3 C4 119.4(6) . . ?
C27 C2 S2 124.0(5) . . ?
C3 C2 S2 117.4(5) . . ?
C3 C2 C27 118.3(6) . . ?
C21 C20 C19 123.4(5) . . ?
C12 C13 C14 125.1(5) . . ?
C8 C13 C14 117.2(5) . . ?
C8 C13 C12 117.5(5) . . ?
C9 C10 C11 118.6(5) . . ?
C6 C7 C8 121.5(5) . . ?
C22 C21 C20 119.2(5) . . ?
C12 C11 C10 122.6(5) . . ?
C17 C18 C23 116.6(5) . . ?
C19 C18 C17 127.1(5) . . ?
C19 C18 C23 116.4(4) . . ?
C21 C22 C23 120.1(5) . . ?
C25 C24 C23 120.4(5) . . ?
S2 C1 S1 112.6(3) . . ?
O1 C1 S2 124.2(7) . . ?
O1 C1 S1 123.1(7) . . ?
C10 C9 C8 121.4(5) . . ?

_olex2_exptl_crystal_mounting_method 'FOMBLIN FIBER ON A MICROMOUNT'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.654
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.535(3) 1166 6789 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.465(3) 1112 6789 nmt 0.9989 -0.0181 0.2791 -0.0065 -1.0004 0.0009 0.0021
-0.0004 -1.0005

_twin_special_details            
;
Component 2 rotated by -179.9607° 
 around [1.00 -0.00 0.00] (reciprocal) or [0.99 -0.01 0.13] (direct)
;
####################################################################### 
# 
# 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_mb-dithiolone
_database_code_depnum_ccdc_archive 'CCDC 2160879'
loop_
_audit_author_name
_audit_author_address
'FLAVIA POP'
;CNRS NATIONAL RESEARCH CENTRE  and UNIVERSITY OF ANGERS
France
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_date             2022-02-07T15:56:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C27 H14 O S4'
_chemical_formula_sum            'C27 H14 O S4'
_chemical_formula_weight         482.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2353(7)
_cell_length_b                   5.6303(2)
_cell_length_c                   21.2483(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.297(4)
_cell_angle_gamma                90
_cell_volume                     2104.28(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    4153
_cell_measurement_theta_min      4.256
_cell_measurement_theta_max      75.544

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.058
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             992

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.3
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_number            8766
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         76.044
_diffrn_reflns_theta_full        75
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_Friedel_coverage         0
_reflns_number_total             4268
_reflns_number_gt                3677
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.6500P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4268
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.4
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1 C 0.92970(12) 1.0945(4) 0.58598(12) 0.0534(5) Uani 1 1 d . . . . .
C2 C 0.84519(11) 0.7432(4) 0.52158(11) 0.0464(5) Uani 1 1 d . . . . .
C3 C 0.80594(11) 0.8302(4) 0.56201(11) 0.0482(5) Uani 1 1 d . . . . .
C4 C 0.82416(10) 0.5571(4) 0.47245(10) 0.0455(4) Uani 1 1 d . . . . .
C5 C 0.86201(10) 0.4939(4) 0.42744(10) 0.0452(4) Uani 1 1 d . . . . .
H5 H 0.906133 0.56906 0.423814 0.054 Uiso 1 1 calc R U . . .
C6 C 0.82741(11) 0.3019(4) 0.38653(10) 0.0450(4) Uani 1 1 d . . . . .
C7 C 0.85070(11) 0.1871(4) 0.33506(10) 0.0457(4) Uani 1 1 d . . . . .
C8 C 0.91281(11) 0.2633(4) 0.31222(12) 0.0519(5) Uani 1 1 d . . . . .
H8 H 0.941318 0.393547 0.331626 0.062 Uiso 1 1 calc R U . . .
C9 C 0.93164(13) 0.1486(5) 0.26207(13) 0.0604(6) Uani 1 1 d . . . . .
H9 H 0.972045 0.203823 0.247075 0.072 Uiso 1 1 calc R U . . .
C10 C 0.89095(14) -0.0506(5) 0.23304(14) 0.0664(6) Uani 1 1 d . . . . .
H10 H 0.904518 -0.127915 0.199102 0.08 Uiso 1 1 calc R U . . .
C11 C 0.83152(16) -0.1318(5) 0.25433(14) 0.0667(7) Uani 1 1 d . . . . .
H11 H 0.805483 -0.266787 0.235369 0.08 Uiso 1 1 calc R U . . .
C12 C 0.80862(13) -0.0145(4) 0.30480(12) 0.0560(5) Uani 1 1 d . . . . .
C13 C 0.74371(16) -0.0899(5) 0.32437(14) 0.0698(7) Uani 1 1 d . . . . .
H13 H 0.716764 -0.221839 0.304299 0.084 Uiso 1 1 calc R U . . .
C14 C 0.72003(15) 0.0238(5) 0.37105(13) 0.0688(7) Uani 1 1 d . . . . .
H14 H 0.676601 -0.026365 0.382356 0.083 Uiso 1 1 calc R U . . .
C15 C 0.76233(12) 0.2215(4) 0.40287(11) 0.0530(5) Uani 1 1 d . . . . .
C16 C 0.72983(11) 0.7589(4) 0.56704(11) 0.0483(5) Uani 1 1 d . . . . .
C17 C 0.71079(12) 0.5868(4) 0.60371(11) 0.0503(5) Uani 1 1 d . . . . .
H17 H 0.746198 0.482495 0.628854 0.06 Uiso 1 1 calc R U . . .
C18 C 0.63237(12) 0.5774(4) 0.60086(10) 0.0465(5) Uani 1 1 d . . . . .
C19 C 0.59188(13) 0.4242(4) 0.63368(10) 0.0498(5) Uani 1 1 d . . . . .
C20A C 0.6296(4) 0.2005(12) 0.6632(3) 0.0626(14) Uani 0.500(3) 1 d . . P A 1
H20A H 0.679975 0.167892 0.664312 0.075 Uiso 0.500(3) 1 calc R U P A 1
C20B C 0.6240(3) 0.2922(9) 0.6876(3) 0.0479(10) Uani 0.500(3) 1 d . . P A 2
H20B H 0.676795 0.284745 0.701785 0.057 Uiso 0.500(3) 1 calc R U P A 2
C21A C 0.5867(4) 0.0435(11) 0.6887(3) 0.0723(16) Uani 0.500(3) 1 d . . P A 1
H21A H 0.609381 -0.093526 0.709541 0.087 Uiso 0.500(3) 1 calc R U P A 1
C21B C 0.5817(3) 0.1682(9) 0.7222(3) 0.0558(11) Uani 0.500(3) 1 d . . P A 2
H21B H 0.605868 0.074927 0.757761 0.067 Uiso 0.500(3) 1 calc R U P A 2
C22A C 0.5099(5) 0.0871(14) 0.6839(3) 0.077(2) Uani 0.500(3) 1 d . . P A 1
H22A H 0.482274 -0.025602 0.699996 0.092 Uiso 0.500(3) 1 calc R U P A 1
C22B C 0.5022(3) 0.1847(11) 0.7031(3) 0.0571(13) Uani 0.500(3) 1 d . . P A 2
H22B H 0.472983 0.106329 0.72651 0.068 Uiso 0.500(3) 1 calc R U P A 2
C23 C 0.47098(15) 0.3075(5) 0.65385(13) 0.0646(7) Uani 1 1 d . . . . .
H23A H 0.422046 0.345887 0.655853 0.077 Uiso 0.500(3) 1 calc R U P A 1
H23B H 0.418397 0.300819 0.637709 0.077 Uiso 0.500(3) 1 calc R U P A 2
C24 C 0.51242(14) 0.4538(5) 0.62233(13) 0.0596(6) Uani 1 1 d . . . . .
C25A C 0.4833(3) 0.6699(10) 0.6005(3) 0.0596(13) Uani 0.500(3) 1 d . . P A 1
H25A H 0.434698 0.70729 0.603513 0.072 Uiso 0.500(3) 1 calc R U P A 1
C25B C 0.4695(2) 0.5876(8) 0.5605(2) 0.0492(10) Uani 0.500(3) 1 d . . P A 2
H25B H 0.416632 0.583355 0.547282 0.059 Uiso 0.500(3) 1 calc R U P A 2
C26A C 0.5217(2) 0.8347(9) 0.5746(2) 0.0554(11) Uani 0.500(3) 1 d . . P A 1
H26A H 0.498224 0.974311 0.55616 0.066 Uiso 0.500(3) 1 calc R U P A 1
C26B C 0.5083(2) 0.7114(8) 0.5252(2) 0.0487(10) Uani 0.500(3) 1 d . . P A 2
H26B H 0.482648 0.797831 0.488668 0.058 Uiso 0.500(3) 1 calc R U P A 2
C27A C 0.5985(3) 0.7861(9) 0.5765(3) 0.0475(10) Uani 0.500(3) 1 d . . P A 1
C27B C 0.5888(2) 0.7066(9) 0.5450(3) 0.0446(9) Uani 0.500(3) 1 d . . P A 2
O1 O 0.97742(9) 1.2430(3) 0.60524(9) 0.0653(5) Uani 1 1 d . . . . .
S1 S 0.93401(3) 0.87324(10) 0.52772(3) 0.05490(16) Uani 1 1 d . . . . .
S2 S 0.84727(3) 1.06207(11) 0.61446(3) 0.05567(16) Uani 1 1 d . . . . .
S3 S 0.74337(3) 0.38179(11) 0.46548(3) 0.05753(17) Uani 1 1 d . . . . .
S4A S 0.65650(6) 0.9692(2) 0.54508(8) 0.0488(4) Uani 0.500(3) 1 d . . P A 1
S4B S 0.64810(6) 0.8663(3) 0.50950(7) 0.0509(4) Uani 0.500(3) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.199(3) . ?
C1 S2 1.772(2) . ?
C1 S1 1.772(3) . ?
C2 C3 1.347(3) . ?
C2 C4 1.457(3) . ?
C2 S1 1.7506(18) . ?
C3 C16 1.476(3) . ?
C3 S2 1.753(2) . ?
C4 C5 1.366(3) . ?
C4 S3 1.7467(18) . ?
C5 C6 1.426(3) . ?
C5 H5 0.93 . ?
C6 C15 1.397(3) . ?
C6 C7 1.428(3) . ?
C7 C8 1.411(3) . ?
C7 C12 1.425(3) . ?
C8 C9 1.365(3) . ?
C8 H8 0.93 . ?
C9 C10 1.396(4) . ?
C9 H9 0.93 . ?
C10 C11 1.359(4) . ?
C10 H10 0.93 . ?
C11 C12 1.413(4) . ?
C11 H11 0.93 . ?
C12 C13 1.419(4) . ?
C13 C14 1.344(4) . ?
C13 H13 0.93 . ?
C14 C15 1.420(3) . ?
C14 H14 0.93 . ?
C15 S3 1.716(3) . ?
C16 C17 1.345(3) . ?
C16 S4A 1.755(2) . ?
C16 S4B 1.766(2) . ?
C17 C18 1.416(3) . ?
C17 H17 0.93 . ?
C18 C27A 1.364(5) . ?
C18 C19 1.431(3) . ?
C18 C27B 1.440(5) . ?
C19 C20B 1.361(6) . ?
C19 C24 1.415(3) . ?
C19 C20A 1.492(7) . ?
C20A C21A 1.383(7) . ?
C20A H20A 0.93 . ?
C20B C21B 1.388(6) . ?
C20B H20B 0.93 . ?
C21A C22A 1.399(11) . ?
C21A H21A 0.93 . ?
C21B C22B 1.402(8) . ?
C21B H21B 0.93 . ?
C22A C23 1.487(10) . ?
C22A H22A 0.93 . ?
C22B C23 1.258(7) . ?
C22B H22B 0.93 . ?
C23 C24 1.402(3) . ?
C23 H23A 0.93 . ?
C23 H23B 0.93 . ?
C24 C25A 1.358(6) . ?
C24 C25B 1.538(6) . ?
C25A C26A 1.363(7) . ?
C25A H25A 0.93 . ?
C25B C26B 1.352(6) . ?
C25B H25B 0.93 . ?
C26A C27A 1.417(6) . ?
C26A H26A 0.93 . ?
C26B C27B 1.418(6) . ?
C26B H26B 0.93 . ?
C27A S4A 1.733(4) . ?
C27B S4B 1.725(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 S2 124.1(2) . . ?
O1 C1 S1 124.53(19) . . ?
S2 C1 S1 111.36(11) . . ?
C3 C2 C4 129.38(17) . . ?
C3 C2 S1 115.93(16) . . ?
C4 C2 S1 114.69(15) . . ?
C2 C3 C16 128.0(2) . . ?
C2 C3 S2 117.68(15) . . ?
C16 C3 S2 114.30(17) . . ?
C5 C4 C2 127.05(17) . . ?
C5 C4 S3 111.36(16) . . ?
C2 C4 S3 121.59(15) . . ?
C4 C5 C6 113.58(17) . . ?
C4 C5 H5 123.2 . . ?
C6 C5 H5 123.2 . . ?
C15 C6 C5 111.2(2) . . ?
C15 C6 C7 119.19(19) . . ?
C5 C6 C7 129.56(18) . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 C6 123.60(19) . . ?
C12 C7 C6 118.19(19) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C10 C11 C12 121.1(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 C7 118.9(2) . . ?
C13 C12 C7 119.8(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119 . . ?
C12 C13 H13 119 . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C6 C15 C14 121.7(2) . . ?
C6 C15 S3 112.36(17) . . ?
C14 C15 S3 125.88(18) . . ?
C17 C16 C3 129.0(2) . . ?
C17 C16 S4A 110.20(16) . . ?
C3 C16 S4A 117.55(16) . . ?
C17 C16 S4B 110.37(15) . . ?
C3 C16 S4B 119.64(16) . . ?
C16 C17 C18 114.5(2) . . ?
C16 C17 H17 122.8 . . ?
C18 C17 H17 122.8 . . ?
C27A C18 C17 109.6(2) . . ?
C27A C18 C19 117.6(2) . . ?
C17 C18 C19 130.3(2) . . ?
C17 C18 C27B 110.3(2) . . ?
C19 C18 C27B 117.6(2) . . ?
C20B C19 C24 113.7(3) . . ?
C20B C19 C18 125.2(3) . . ?
C24 C19 C18 118.9(2) . . ?
C24 C19 C20A 120.6(3) . . ?
C18 C19 C20A 118.3(3) . . ?
C21A C20A C19 117.3(6) . . ?
C21A C20A H20A 121.4 . . ?
C19 C20A H20A 121.4 . . ?
C19 C20B C21B 123.0(4) . . ?
C19 C20B H20B 118.5 . . ?
C21B C20B H20B 118.5 . . ?
C20A C21A C22A 121.2(7) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A H21A 119.4 . . ?
C20B C21B C22B 119.4(5) . . ?
C20B C21B H21B 120.3 . . ?
C22B C21B H21B 120.3 . . ?
C21A C22A C23 122.2(5) . . ?
C21A C22A H22A 118.9 . . ?
C23 C22A H22A 118.9 . . ?
C23 C22B C21B 118.9(5) . . ?
C23 C22B H22B 120.5 . . ?
C21B C22B H22B 120.5 . . ?
C22B C23 C24 122.5(3) . . ?
C24 C23 C22A 116.0(3) . . ?
C24 C23 H23A 122 . . ?
C22A C23 H23A 122 . . ?
C22B C23 H23B 118.7 . . ?
C24 C23 H23B 118.7 . . ?
C25A C24 C23 118.6(3) . . ?
C25A C24 C19 117.0(3) . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 C25B 118.6(3) . . ?
C19 C24 C25B 118.1(2) . . ?
C24 C25A C26A 123.5(4) . . ?
C24 C25A H25A 118.2 . . ?
C26A C25A H25A 118.2 . . ?
C26B C25B C24 120.2(3) . . ?
C26B C25B H25B 119.9 . . ?
C24 C25B H25B 119.9 . . ?
C25A C26A C27A 117.7(5) . . ?
C25A C26A H26A 121.2 . . ?
C27A C26A H26A 121.2 . . ?
C25B C26B C27B 118.6(4) . . ?
C25B C26B H26B 120.7 . . ?
C27B C26B H26B 120.7 . . ?
C18 C27A C26A 121.6(4) . . ?
C18 C27A S4A 113.4(3) . . ?
C26A C27A S4A 124.9(4) . . ?
C26B C27B C18 123.9(4) . . ?
C26B C27B S4B 125.5(4) . . ?
C18 C27B S4B 110.5(3) . . ?
C2 S1 C1 97.77(10) . . ?
C3 S2 C1 96.94(11) . . ?
C15 S3 C4 91.43(10) . . ?
C27A S4A C16 89.76(18) . . ?
C27B S4B C16 91.75(17) . . ?

####################################################################### 
# 
# 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_fp363a
_database_code_depnum_ccdc_archive 'CCDC 2160880'
loop_
_audit_author_name
_audit_author_address
'FLAVIA POP'
;CNRS NATIONAL RESEARCH CENTRE  and UNIVERSITY OF ANGERS
France
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
flavia.pop@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H12 O S4)'
_chemical_formula_sum            'C54 H24 O2 S8'
_chemical_formula_weight         961.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H12 O S4'
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      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                   7.1811(2)
_cell_length_b                   14.9602(4)
_cell_length_c                   19.6044(6)
_cell_angle_alpha                102.583(2)
_cell_angle_beta                 98.208(3)
_cell_angle_gamma                95.129(2)
_cell_volume                     2018.58(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6550
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.8090
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.449
_exptl_absorpt_coefficient_mu    4.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'evaporation from dichloromethane'
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14870
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.185
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  22.00   1.00   13.00    --  -41.61  77.00 -60.00   96
  2  ω    -42.00  33.00   1.00   13.00    --  -41.61  38.00  60.00   75
  3  ω   -115.00 -84.00   1.00   13.00    --  -41.61 -57.00 -90.00   31
  4  ω    -61.00  26.00   1.00   13.00    --  -41.61  57.00-180.00   87
  5  ω     -4.00  48.00   1.00   13.00    --   41.61 -57.00  30.00   52
  6  ω     68.00  93.00   1.00   52.00    --  103.45 -80.00  77.82   25
  7  ω     26.00  51.00   1.00   52.00    --  103.45 -80.00  77.82   25
  8  ω     26.00  53.00   1.00   52.00    --  103.45 -80.00 -95.36   27
  9  ω    122.00 149.00   1.00   52.00    --  103.45  30.00 -90.00   27
 10  ω     98.00 142.00   1.00   52.00    --  103.45  30.00   0.00   44
 11  ω     39.00 121.00   1.00   52.00    --  103.45 -80.00 133.14   82
 12  ω     38.00  63.00   1.00   52.00    --  103.45 -80.00  84.50   25
 13  ω     79.00 145.00   1.00   52.00    --  103.45  45.00 150.00   66
 14  ω     82.00 152.00   1.00   52.00    --  103.45  77.00  30.00   70
 15  ω     66.00 107.00   1.00   52.00    --  103.45 -80.00 -10.38   41
 16  ω     82.00 155.00   1.00   52.00    --  103.45  61.00-180.00   73
 17  ω     92.00 121.00   1.00   52.00    --  103.45 -80.00  13.96   29
 18  ω     82.00 157.00   1.00   52.00    --  103.45  77.00  90.00   75
 19  ω     32.00  71.00   1.00   52.00    --  103.45 -61.00 -90.00   39
 20  ω     89.00 114.00   1.00   52.00    --  103.45  45.00-120.00   25
 21  ω    133.00 158.00   1.00   52.00    --  103.45  45.00-120.00   25
 22  ω     29.00  60.00   1.00   52.00    --  103.45 -80.00  13.96   31
 23  ω     69.00 120.00   1.00   52.00    --  103.45 -80.00 -95.36   51
 24  ω     39.00  71.00   1.00   52.00    --  103.45 -61.00 -60.00   32
 25  ω     72.00 111.00   1.00   52.00    --  103.45 -80.00-159.45   39
 26  ω     74.00  99.00   1.00   52.00    --  103.45 -80.00  84.50   25
 27  ω     31.00  57.00   1.00   52.00    --  103.45 -80.00-159.45   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0783643000
_diffrn_orient_matrix_UB_12      -0.0831952000
_diffrn_orient_matrix_UB_13      0.0232768000
_diffrn_orient_matrix_UB_21      0.1583565000
_diffrn_orient_matrix_UB_22      0.0657784000
_diffrn_orient_matrix_UB_23      0.0535792000
_diffrn_orient_matrix_UB_31      -0.1284754000
_diffrn_orient_matrix_UB_32      0.0077755000
_diffrn_orient_matrix_UB_33      0.0570624000
_diffrn_oxdiff_digest_frames     
;
016c3ebeace50a7c9c928ed8e7636d9571000273c26
;
_diffrn_oxdiff_digest_hkl        
;
018378a88563c26bbc6c2fcd13fd2a8abaa2cc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6460
_reflns_number_total             7570
_reflns_odcompleteness_completeness 98.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.018
_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)+(0.0429P)²+0.5733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C19A(H19A),
 C20A(H20A), C21A(H21A), C22A(H22A), C24A(H24A), C25A(H25A), C6B(H6B), C7B(H7B),
  C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C19B(H19B), C20B(H20B),
 C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1A S 0.79321(8) 0.89345(4) 0.52567(3) 0.02913(12) Uani 1 1 d . . . . .
S2A S 0.75492(8) 1.09370(3) 0.55107(2) 0.02871(12) Uani 1 1 d . . . . .
S3A S 0.72132(7) 0.76734(3) 0.36069(3) 0.02665(12) Uani 1 1 d . . . . .
S4A S 0.67712(7) 1.18821(3) 0.41147(2) 0.02499(11) Uani 1 1 d . . . . .
O1A O 0.8347(3) 1.00595(12) 0.65274(8) 0.0436(4) Uani 1 1 d . . . . .
C1A C 0.8014(3) 0.99878(16) 0.58999(11) 0.0321(5) Uani 1 1 d . . . . .
C2A C 0.7227(3) 1.03186(14) 0.46310(10) 0.0237(4) Uani 1 1 d . . . . .
C3A C 0.7426(3) 0.93912(14) 0.45158(10) 0.0237(4) Uani 1 1 d . . . . .
C4A C 0.7066(3) 0.88501(13) 0.38220(10) 0.0231(4) Uani 1 1 d . . . . .
C5A C 0.6259(3) 0.76099(13) 0.27327(10) 0.0243(4) Uani 1 1 d . . . . .
C6A C 0.5944(3) 0.67809(13) 0.21981(11) 0.0284(4) Uani 1 1 d . . . . .
H6A H 0.633403 0.623699 0.229158 0.034 Uiso 1 1 calc R . . . .
C7A C 0.5055(3) 0.68060(14) 0.15439(11) 0.0295(4) Uani 1 1 d . . . . .
H7A H 0.494751 0.628762 0.117240 0.035 Uiso 1 1 calc R . . . .
C8A C 0.4285(3) 0.76104(13) 0.14158(11) 0.0257(4) Uani 1 1 d . . . . .
C9A C 0.3100(3) 0.75791(14) 0.07664(10) 0.0292(4) Uani 1 1 d . . . . .
H9A H 0.297042 0.705542 0.039824 0.035 Uiso 1 1 calc R . . . .
C10A C 0.2141(3) 0.83038(15) 0.06700(11) 0.0305(5) Uani 1 1 d . . . . .
H10A H 0.138107 0.827631 0.023826 0.037 Uiso 1 1 calc R . . . .
C11A C 0.2316(3) 0.90912(14) 0.12298(11) 0.0271(4) Uani 1 1 d . . . . .
H11A H 0.162182 0.957367 0.117343 0.033 Uiso 1 1 calc R . . . .
C12A C 0.3498(3) 0.91556(13) 0.18578(10) 0.0240(4) Uani 1 1 d . . . . .
H12A H 0.360123 0.968344 0.222074 0.029 Uiso 1 1 calc R . . . .
C13A C 0.4559(3) 0.84326(13) 0.19613(10) 0.0220(4) Uani 1 1 d . . . . .
C14A C 0.5783(3) 0.84523(13) 0.26131(10) 0.0221(4) Uani 1 1 d . . . . .
C15A C 0.6475(3) 0.92087(13) 0.32302(10) 0.0214(4) Uani 1 1 d . . . . .
C16A C 0.6660(3) 1.01960(13) 0.33375(10) 0.0215(4) Uani 1 1 d . . . . .
C17A C 0.6686(3) 1.08113(13) 0.28549(10) 0.0210(4) Uani 1 1 d . . . . .
C18A C 0.6942(3) 1.06429(13) 0.21278(10) 0.0221(4) Uani 1 1 d . . . . .
C19A C 0.7533(3) 0.98198(13) 0.17601(10) 0.0243(4) Uani 1 1 d . . . . .
H19A H 0.786500 0.937360 0.200362 0.029 Uiso 1 1 calc R . . . .
C20A C 0.7624(3) 0.96714(15) 0.10499(11) 0.0292(4) Uani 1 1 d . . . . .
H20A H 0.799354 0.912198 0.081697 0.035 Uiso 1 1 calc R . . . .
C21A C 0.7165(3) 1.03384(16) 0.06723(11) 0.0321(5) Uani 1 1 d . . . . .
H21A H 0.713953 1.021482 0.018489 0.039 Uiso 1 1 calc R . . . .
C22A C 0.6754(3) 1.11761(15) 0.10271(11) 0.0297(4) Uani 1 1 d . . . . .
H22A H 0.651396 1.162955 0.078001 0.036 Uiso 1 1 calc R . . . .
C23A C 0.6691(3) 1.13603(13) 0.17585(10) 0.0244(4) Uani 1 1 d . . . . .
C24A C 0.6455(3) 1.22612(13) 0.21390(11) 0.0263(4) Uani 1 1 d . . . . .
H24A H 0.628143 1.272369 0.189538 0.032 Uiso 1 1 calc R . . . .
C25A C 0.6481(3) 1.24544(13) 0.28507(10) 0.0251(4) Uani 1 1 d . . . . .
H25A H 0.641499 1.305232 0.309990 0.030 Uiso 1 1 calc R . . . .
C26A C 0.6609(3) 1.17260(13) 0.32055(10) 0.0233(4) Uani 1 1 d . . . . .
C27A C 0.6883(3) 1.07153(13) 0.40457(10) 0.0225(4) Uani 1 1 d . . . . .
S1B S 0.22522(8) 0.36052(4) 0.51638(3) 0.03337(13) Uani 1 1 d . . . . .
S2B S 0.28485(8) 0.56505(4) 0.54388(3) 0.03115(12) Uani 1 1 d . . . . .
S3B S 0.15855(7) 0.23651(3) 0.35135(3) 0.02730(12) Uani 1 1 d . . . . .
S4B S 0.23485(8) 0.66353(3) 0.40530(2) 0.02659(12) Uani 1 1 d . . . . .
O1B O 0.3055(3) 0.47224(13) 0.64429(8) 0.0465(4) Uani 1 1 d . . . . .
C1B C 0.2776(3) 0.46667(16) 0.58172(11) 0.0331(5) Uani 1 1 d . . . . .
C2B C 0.2353(3) 0.50393(14) 0.45553(10) 0.0257(4) Uani 1 1 d . . . . .
C3B C 0.2084(3) 0.40906(14) 0.44301(11) 0.0261(4) Uani 1 1 d . . . . .
C4B C 0.1827(3) 0.35624(13) 0.37355(11) 0.0242(4) Uani 1 1 d . . . . .
C5B C 0.1675(3) 0.23664(13) 0.26361(11) 0.0253(4) Uani 1 1 d . . . . .
C6B C 0.1555(3) 0.15503(13) 0.21007(12) 0.0289(4) Uani 1 1 d . . . . .
H6B H 0.133178 0.097265 0.219812 0.035 Uiso 1 1 calc R . . . .
C7B C 0.1774(3) 0.16337(14) 0.14405(12) 0.0309(5) Uani 1 1 d . . . . .
H7B H 0.158474 0.110795 0.107168 0.037 Uiso 1 1 calc R . . . .
C8B C 0.2285(3) 0.25063(14) 0.13014(11) 0.0267(4) Uani 1 1 d . . . . .
C9B C 0.2752(3) 0.25720(15) 0.06370(11) 0.0313(5) Uani 1 1 d . . . . .
H9B H 0.256937 0.204437 0.027008 0.038 Uiso 1 1 calc R . . . .
C10B C 0.3466(3) 0.33936(16) 0.05208(12) 0.0335(5) Uani 1 1 d . . . . .
H10B H 0.372767 0.342867 0.007557 0.040 Uiso 1 1 calc R . . . .
C11B C 0.3800(3) 0.41851(14) 0.10823(12) 0.0307(5) Uani 1 1 d . . . . .
H11B H 0.435032 0.473825 0.101303 0.037 Uiso 1 1 calc R . . . .
C12B C 0.3328(3) 0.41527(13) 0.17286(11) 0.0252(4) Uani 1 1 d . . . . .
H12B H 0.357403 0.468333 0.209365 0.030 Uiso 1 1 calc R . . . .
C13B C 0.2475(3) 0.33285(13) 0.18516(10) 0.0233(4) Uani 1 1 d . . . . .
C14B C 0.1937(3) 0.32500(13) 0.25155(10) 0.0228(4) Uani 1 1 d . . . . .
C15B C 0.1817(3) 0.39580(13) 0.31431(10) 0.0220(4) Uani 1 1 d . . . . .
C16B C 0.1703(3) 0.49356(13) 0.32684(10) 0.0222(4) Uani 1 1 d . . . . .
C17B C 0.1190(3) 0.55379(13) 0.27983(10) 0.0216(4) Uani 1 1 d . . . . .
C18B C 0.0196(3) 0.53241(13) 0.20817(10) 0.0222(4) Uani 1 1 d . . . . .
C19B C -0.0761(3) 0.44377(13) 0.17302(11) 0.0252(4) Uani 1 1 d . . . . .
H19B H -0.081627 0.397215 0.197567 0.030 Uiso 1 1 calc R . . . .
C20B C -0.1603(3) 0.42574(15) 0.10354(11) 0.0309(5) Uani 1 1 d . . . . .
H20B H -0.221481 0.367016 0.081254 0.037 Uiso 1 1 calc R . . . .
C21B C -0.1551(3) 0.49509(16) 0.06555(11) 0.0338(5) Uani 1 1 d . . . . .
H21B H -0.204837 0.481290 0.017459 0.041 Uiso 1 1 calc R . . . .
C22B C -0.0765(3) 0.58314(15) 0.09958(11) 0.0305(4) Uani 1 1 d . . . . .
H22B H -0.078427 0.629448 0.074702 0.037 Uiso 1 1 calc R . . . .
C23B C 0.0072(3) 0.60482(14) 0.17178(10) 0.0243(4) Uani 1 1 d . . . . .
C24B C 0.0699(3) 0.69810(14) 0.20927(11) 0.0263(4) Uani 1 1 d . . . . .
H24B H 0.062778 0.744917 0.184967 0.032 Uiso 1 1 calc R . . . .
C25B C 0.1397(3) 0.71984(13) 0.27991(10) 0.0255(4) Uani 1 1 d . . . . .
H25B H 0.172293 0.781039 0.304732 0.031 Uiso 1 1 calc R . . . .
C26B C 0.1616(3) 0.64679(13) 0.31464(10) 0.0241(4) Uani 1 1 d . . . . .
C27B C 0.2152(3) 0.54506(13) 0.39741(10) 0.0239(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C1A 1.781(2) . ?
S1A C3A 1.7420(19) . ?
S2A C1A 1.787(2) . ?
S2A C2A 1.7425(19) . ?
S3A C4A 1.7351(19) . ?
S3A C5A 1.732(2) . ?
S4A C26A 1.732(2) . ?
S4A C27A 1.7311(19) . ?
O1A C1A 1.198(3) . ?
C2A C3A 1.380(3) . ?
C2A C27A 1.404(3) . ?
C3A C4A 1.398(3) . ?
C4A C15A 1.409(3) . ?
C5A C6A 1.415(3) . ?
C5A C14A 1.394(3) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.358(3) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.424(3) . ?
C8A C9A 1.416(3) . ?
C8A C13A 1.421(3) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.368(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.407(3) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.371(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.411(3) . ?
C13A C14A 1.437(3) . ?
C14A C15A 1.457(3) . ?
C15A C16A 1.437(3) . ?
C16A C17A 1.457(3) . ?
C16A C27A 1.415(3) . ?
C17A C18A 1.434(3) . ?
C17A C26A 1.401(3) . ?
C18A C19A 1.418(3) . ?
C18A C23A 1.430(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.373(3) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.401(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.373(3) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.408(3) . ?
C23A C24A 1.428(3) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.359(3) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.418(3) . ?
S1B C1B 1.781(2) . ?
S1B C3B 1.7411(19) . ?
S2B C1B 1.787(2) . ?
S2B C2B 1.743(2) . ?
S3B C4B 1.735(2) . ?
S3B C5B 1.731(2) . ?
S4B C26B 1.736(2) . ?
S4B C27B 1.736(2) . ?
O1B C1B 1.197(3) . ?
C2B C3B 1.378(3) . ?
C2B C27B 1.404(3) . ?
C3B C4B 1.395(3) . ?
C4B C15B 1.413(3) . ?
C5B C6B 1.413(3) . ?
C5B C14B 1.394(3) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.357(3) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.418(3) . ?
C8B C9B 1.412(3) . ?
C8B C13B 1.430(3) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.367(3) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.406(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.367(3) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.411(3) . ?
C13B C14B 1.435(3) . ?
C14B C15B 1.457(3) . ?
C15B C16B 1.441(3) . ?
C16B C17B 1.457(3) . ?
C16B C27B 1.406(3) . ?
C17B C18B 1.436(3) . ?
C17B C26B 1.395(3) . ?
C18B C19B 1.417(3) . ?
C18B C23B 1.423(3) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.367(3) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.403(3) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.370(3) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.412(3) . ?
C23B C24B 1.427(3) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.361(3) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.417(3) . ?

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
C3A S1A C1A 96.30(10) . . ?
C2A S2A C1A 96.52(10) . . ?
C5A S3A C4A 90.55(9) . . ?
C27A S4A C26A 90.83(9) . . ?
S1A C1A S2A 112.80(11) . . ?
O1A C1A S1A 124.04(18) . . ?
O1A C1A S2A 123.15(18) . . ?
C3A C2A S2A 116.79(15) . . ?
C3A C2A C27A 119.01(17) . . ?
C27A C2A S2A 124.11(15) . . ?
C2A C3A S1A 117.58(15) . . ?
C2A C3A C4A 119.16(17) . . ?
C4A C3A S1A 123.05(15) . . ?
C3A C4A S3A 123.73(15) . . ?
C3A C4A C15A 122.71(18) . . ?
C15A C4A S3A 113.52(14) . . ?
C6A C5A S3A 123.37(15) . . ?
C14A C5A S3A 113.17(14) . . ?
C14A C5A C6A 123.43(18) . . ?
C5A C6A H6A 121.1 . . ?
C7A C6A C5A 117.80(18) . . ?
C7A C6A H6A 121.1 . . ?
C6A C7A H7A 119.3 . . ?
C6A C7A C8A 121.30(18) . . ?
C8A C7A H7A 119.3 . . ?
C9A C8A C7A 120.51(18) . . ?
C9A C8A C13A 118.96(18) . . ?
C13A C8A C7A 120.31(18) . . ?
C8A C9A H9A 119.3 . . ?
C10A C9A C8A 121.30(18) . . ?
C10A C9A H9A 119.3 . . ?
C9A C10A H10A 120.3 . . ?
C9A C10A C11A 119.39(19) . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A C10A 120.76(19) . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A H12A 119.5 . . ?
C11A C12A C13A 120.95(18) . . ?
C13A C12A H12A 119.5 . . ?
C8A C13A C14A 118.01(17) . . ?
C12A C13A C8A 118.39(18) . . ?
C12A C13A C14A 123.39(17) . . ?
C5A C14A C13A 117.30(17) . . ?
C5A C14A C15A 111.76(17) . . ?
C13A C14A C15A 130.53(17) . . ?
C4A C15A C14A 109.58(16) . . ?
C4A C15A C16A 117.19(17) . . ?
C16A C15A C14A 133.23(17) . . ?
C15A C16A C17A 133.03(17) . . ?
C27A C16A C15A 116.81(17) . . ?
C27A C16A C17A 110.15(16) . . ?
C18A C17A C16A 130.89(17) . . ?
C26A C17A C16A 111.42(17) . . ?
C26A C17A C18A 117.41(17) . . ?
C19A C18A C17A 123.73(18) . . ?
C19A C18A C23A 117.53(18) . . ?
C23A C18A C17A 118.64(17) . . ?
C18A C19A H19A 119.5 . . ?
C20A C19A C18A 121.00(19) . . ?
C20A C19A H19A 119.5 . . ?
C19A C20A H20A 119.6 . . ?
C19A C20A C21A 120.8(2) . . ?
C21A C20A H20A 119.6 . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A C20A 119.52(19) . . ?
C22A C21A H21A 120.2 . . ?
C21A C22A H22A 119.4 . . ?
C21A C22A C23A 121.15(19) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C18A 119.29(19) . . ?
C22A C23A C24A 120.87(18) . . ?
C24A C23A C18A 119.79(18) . . ?
C23A C24A H24A 119.4 . . ?
C25A C24A C23A 121.17(18) . . ?
C25A C24A H24A 119.4 . . ?
C24A C25A H25A 120.7 . . ?
C24A C25A C26A 118.66(18) . . ?
C26A C25A H25A 120.7 . . ?
C17A C26A S4A 113.34(15) . . ?
C17A C26A C25A 123.04(18) . . ?
C25A C26A S4A 123.59(15) . . ?
C2A C27A S4A 123.84(14) . . ?
C2A C27A C16A 122.70(17) . . ?
C16A C27A S4A 113.43(14) . . ?
C3B S1B C1B 96.44(10) . . ?
C2B S2B C1B 96.54(10) . . ?
C5B S3B C4B 90.66(9) . . ?
C26B S4B C27B 90.68(9) . . ?
S1B C1B S2B 112.65(12) . . ?
O1B C1B S1B 124.16(19) . . ?
O1B C1B S2B 123.19(19) . . ?
C3B C2B S2B 116.88(15) . . ?
C3B C2B C27B 118.72(18) . . ?
C27B C2B S2B 124.36(16) . . ?
C2B C3B S1B 117.49(16) . . ?
C2B C3B C4B 119.52(18) . . ?
C4B C3B S1B 122.83(16) . . ?
C3B C4B S3B 123.80(15) . . ?
C3B C4B C15B 122.80(18) . . ?
C15B C4B S3B 113.35(15) . . ?
C6B C5B S3B 123.11(16) . . ?
C14B C5B S3B 113.38(15) . . ?
C14B C5B C6B 123.49(19) . . ?
C5B C6B H6B 121.0 . . ?
C7B C6B C5B 118.09(19) . . ?
C7B C6B H6B 121.0 . . ?
C6B C7B H7B 119.3 . . ?
C6B C7B C8B 121.33(18) . . ?
C8B C7B H7B 119.3 . . ?
C7B C8B C13B 120.22(19) . . ?
C9B C8B C7B 120.69(19) . . ?
C9B C8B C13B 118.92(19) . . ?
C8B C9B H9B 119.3 . . ?
C10B C9B C8B 121.50(19) . . ?
C10B C9B H9B 119.3 . . ?
C9B C10B H10B 120.4 . . ?
C9B C10B C11B 119.2(2) . . ?
C11B C10B H10B 120.4 . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B C10B 120.9(2) . . ?
C12B C11B H11B 119.5 . . ?
C11B C12B H12B 119.4 . . ?
C11B C12B C13B 121.17(19) . . ?
C13B C12B H12B 119.4 . . ?
C8B C13B C14B 118.00(18) . . ?
C12B C13B C8B 117.88(19) . . ?
C12B C13B C14B 123.90(17) . . ?
C5B C14B C13B 117.27(17) . . ?
C5B C14B C15B 111.67(18) . . ?
C13B C14B C15B 130.62(17) . . ?
C4B C15B C14B 109.88(17) . . ?
C4B C15B C16B 116.59(17) . . ?
C16B C15B C14B 133.53(18) . . ?
C15B C16B C17B 132.73(18) . . ?
C27B C16B C15B 117.22(17) . . ?
C27B C16B C17B 110.05(16) . . ?
C18B C17B C16B 130.56(17) . . ?
C26B C17B C16B 111.81(17) . . ?
C26B C17B C18B 117.35(17) . . ?
C19B C18B C17B 123.27(18) . . ?
C19B C18B C23B 118.09(17) . . ?
C23B C18B C17B 118.55(18) . . ?
C18B C19B H19B 119.5 . . ?
C20B C19B C18B 120.94(19) . . ?
C20B C19B H19B 119.5 . . ?
C19B C20B H20B 119.7 . . ?
C19B C20B C21B 120.6(2) . . ?
C21B C20B H20B 119.7 . . ?
C20B C21B H21B 120.1 . . ?
C22B C21B C20B 119.7(2) . . ?
C22B C21B H21B 120.1 . . ?
C21B C22B H22B 119.4 . . ?
C21B C22B C23B 121.1(2) . . ?
C23B C22B H22B 119.4 . . ?
C18B C23B C24B 119.93(18) . . ?
C22B C23B C18B 118.94(18) . . ?
C22B C23B C24B 121.05(18) . . ?
C23B C24B H24B 119.4 . . ?
C25B C24B C23B 121.24(18) . . ?
C25B C24B H24B 119.4 . . ?
C24B C25B H25B 120.9 . . ?
C24B C25B C26B 118.25(18) . . ?
C26B C25B H25B 120.9 . . ?
C17B C26B S4B 112.97(15) . . ?
C17B C26B C25B 123.35(18) . . ?
C25B C26B S4B 123.63(15) . . ?
C2B C27B S4B 123.75(15) . . ?
C2B C27B C16B 122.82(18) . . ?
C16B C27B S4B 113.40(14) . . ?

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
S1A C3A C4A S3A -4.0(3) . . . . ?
S1A C3A C4A C15A 173.57(16) . . . . ?
S2A C2A C3A S1A 1.2(2) . . . . ?
S2A C2A C3A C4A 176.01(15) . . . . ?
S2A C2A C27A S4A 1.2(3) . . . . ?
S2A C2A C27A C16A 178.86(16) . . . . ?
S3A C4A C15A C14A 11.4(2) . . . . ?
S3A C4A C15A C16A -168.39(15) . . . . ?
S3A C5A C6A C7A 175.12(17) . . . . ?
S3A C5A C14A C13A -164.58(15) . . . . ?
S3A C5A C14A C15A 8.8(2) . . . . ?
C1A S1A C3A C2A -1.06(18) . . . . ?
C1A S1A C3A C4A -175.68(18) . . . . ?
C1A S2A C2A C3A -0.62(18) . . . . ?
C1A S2A C2A C27A -177.10(18) . . . . ?
C2A S2A C1A S1A -0.10(14) . . . . ?
C2A S2A C1A O1A 179.8(2) . . . . ?
C2A C3A C4A S3A -178.53(16) . . . . ?
C2A C3A C4A C15A -1.0(3) . . . . ?
C3A S1A C1A S2A 0.59(14) . . . . ?
C3A S1A C1A O1A -179.3(2) . . . . ?
C3A C2A C27A S4A -175.23(16) . . . . ?
C3A C2A C27A C16A 2.5(3) . . . . ?
C3A C4A C15A C14A -166.39(18) . . . . ?
C3A C4A C15A C16A 13.8(3) . . . . ?
C4A S3A C5A C6A 179.69(19) . . . . ?
C4A S3A C5A C14A -1.96(16) . . . . ?
C4A C15A C16A C17A 161.5(2) . . . . ?
C4A C15A C16A C27A -17.8(3) . . . . ?
C5A S3A C4A C3A 172.06(18) . . . . ?
C5A S3A C4A C15A -5.70(16) . . . . ?
C5A C6A C7A C8A -6.5(3) . . . . ?
C5A C14A C15A C4A -12.7(2) . . . . ?
C5A C14A C15A C16A 167.0(2) . . . . ?
C6A C5A C14A C13A 13.8(3) . . . . ?
C6A C5A C14A C15A -172.84(19) . . . . ?
C6A C7A C8A C9A -169.6(2) . . . . ?
C6A C7A C8A C13A 4.8(3) . . . . ?
C7A C8A C9A C10A 171.0(2) . . . . ?
C7A C8A C13A C12A -168.69(19) . . . . ?
C7A C8A C13A C14A 6.1(3) . . . . ?
C8A C9A C10A C11A -0.9(3) . . . . ?
C8A C13A C14A C5A -14.8(3) . . . . ?
C8A C13A C14A C15A 173.3(2) . . . . ?
C9A C8A C13A C12A 5.8(3) . . . . ?
C9A C8A C13A C14A -179.36(18) . . . . ?
C9A C10A C11A C12A 2.9(3) . . . . ?
C10A C11A C12A C13A -0.4(3) . . . . ?
C11A C12A C13A C8A -3.9(3) . . . . ?
C11A C12A C13A C14A -178.45(19) . . . . ?
C12A C13A C14A C5A 159.76(19) . . . . ?
C12A C13A C14A C15A -12.2(3) . . . . ?
C13A C8A C9A C10A -3.5(3) . . . . ?
C13A C14A C15A C4A 159.6(2) . . . . ?
C13A C14A C15A C16A -20.7(4) . . . . ?
C14A C5A C6A C7A -3.1(3) . . . . ?
C14A C15A C16A C17A -18.2(4) . . . . ?
C14A C15A C16A C27A 162.4(2) . . . . ?
C15A C16A C17A C18A -15.4(4) . . . . ?
C15A C16A C17A C26A 170.9(2) . . . . ?
C15A C16A C27A S4A -171.73(14) . . . . ?
C15A C16A C27A C2A 10.4(3) . . . . ?
C16A C17A C18A C19A -10.4(3) . . . . ?
C16A C17A C18A C23A 173.13(19) . . . . ?
C16A C17A C26A S4A 6.7(2) . . . . ?
C16A C17A C26A C25A -175.41(19) . . . . ?
C17A C16A C27A S4A 8.8(2) . . . . ?
C17A C16A C27A C2A -169.14(18) . . . . ?
C17A C18A C19A C20A 175.34(19) . . . . ?
C17A C18A C23A C22A -173.86(18) . . . . ?
C17A C18A C23A C24A 8.6(3) . . . . ?
C18A C17A C26A S4A -167.93(14) . . . . ?
C18A C17A C26A C25A 9.9(3) . . . . ?
C18A C19A C20A C21A 1.2(3) . . . . ?
C18A C23A C24A C25A 0.6(3) . . . . ?
C19A C18A C23A C22A 9.5(3) . . . . ?
C19A C18A C23A C24A -168.02(18) . . . . ?
C19A C20A C21A C22A 4.7(3) . . . . ?
C20A C21A C22A C23A -3.3(3) . . . . ?
C21A C22A C23A C18A -3.9(3) . . . . ?
C21A C22A C23A C24A 173.5(2) . . . . ?
C22A C23A C24A C25A -176.9(2) . . . . ?
C23A C18A C19A C20A -8.2(3) . . . . ?
C23A C24A C25A C26A -4.5(3) . . . . ?
C24A C25A C26A S4A 176.76(16) . . . . ?
C24A C25A C26A C17A -0.9(3) . . . . ?
C26A S4A C27A C2A 173.52(18) . . . . ?
C26A S4A C27A C16A -4.36(16) . . . . ?
C26A C17A C18A C19A 162.97(18) . . . . ?
C26A C17A C18A C23A -13.5(3) . . . . ?
C27A S4A C26A C17A -1.49(16) . . . . ?
C27A S4A C26A C25A -179.35(19) . . . . ?
C27A C2A C3A S1A 177.84(15) . . . . ?
C27A C2A C3A C4A -7.3(3) . . . . ?
C27A C16A C17A C18A 164.0(2) . . . . ?
C27A C16A C17A C26A -9.7(2) . . . . ?
S1B C3B C4B S3B 1.7(3) . . . . ?
S1B C3B C4B C15B -175.65(16) . . . . ?
S2B C2B C3B S1B 0.4(2) . . . . ?
S2B C2B C3B C4B -175.12(16) . . . . ?
S2B C2B C27B S4B -0.6(3) . . . . ?
S2B C2B C27B C16B -178.30(16) . . . . ?
S3B C4B C15B C14B -9.9(2) . . . . ?
S3B C4B C15B C16B 170.30(14) . . . . ?
S3B C5B C6B C7B -175.48(16) . . . . ?
S3B C5B C14B C13B 165.62(14) . . . . ?
S3B C5B C14B C15B -7.7(2) . . . . ?
C1B S1B C3B C2B -0.61(19) . . . . ?
C1B S1B C3B C4B 174.74(19) . . . . ?
C1B S2B C2B C3B 0.05(19) . . . . ?
C1B S2B C2B C27B 177.86(19) . . . . ?
C2B S2B C1B S1B -0.45(14) . . . . ?
C2B S2B C1B O1B 179.4(2) . . . . ?
C2B C3B C4B S3B 176.91(16) . . . . ?
C2B C3B C4B C15B -0.4(3) . . . . ?
C3B S1B C1B S2B 0.61(14) . . . . ?
C3B S1B C1B O1B -179.2(2) . . . . ?
C3B C2B C27B S4B 177.12(16) . . . . ?
C3B C2B C27B C16B -0.5(3) . . . . ?
C3B C4B C15B C14B 167.67(19) . . . . ?
C3B C4B C15B C16B -12.1(3) . . . . ?
C4B S3B C5B C6B 179.83(19) . . . . ?
C4B S3B C5B C14B 1.72(17) . . . . ?
C4B C15B C16B C17B -162.0(2) . . . . ?
C4B C15B C16B C27B 17.7(3) . . . . ?
C5B S3B C4B C3B -172.61(19) . . . . ?
C5B S3B C4B C15B 4.92(16) . . . . ?
C5B C6B C7B C8B 5.8(3) . . . . ?
C5B C14B C15B C4B 11.0(2) . . . . ?
C5B C14B C15B C16B -169.2(2) . . . . ?
C6B C5B C14B C13B -12.5(3) . . . . ?
C6B C5B C14B C15B 174.24(18) . . . . ?
C6B C7B C8B C9B 171.6(2) . . . . ?
C6B C7B C8B C13B -3.6(3) . . . . ?
C7B C8B C9B C10B -172.0(2) . . . . ?
C7B C8B C13B C12B 168.15(19) . . . . ?
C7B C8B C13B C14B -6.7(3) . . . . ?
C8B C9B C10B C11B 2.1(3) . . . . ?
C8B C13B C14B C5B 14.1(3) . . . . ?
C8B C13B C14B C15B -174.14(19) . . . . ?
C9B C8B C13B C12B -7.1(3) . . . . ?
C9B C8B C13B C14B 178.10(18) . . . . ?
C9B C10B C11B C12B -3.5(3) . . . . ?
C10B C11B C12B C13B -0.6(3) . . . . ?
C11B C12B C13B C8B 5.9(3) . . . . ?
C11B C12B C13B C14B -179.65(19) . . . . ?
C12B C13B C14B C5B -160.36(19) . . . . ?
C12B C13B C14B C15B 11.4(3) . . . . ?
C13B C8B C9B C10B 3.2(3) . . . . ?
C13B C14B C15B C4B -161.1(2) . . . . ?
C13B C14B C15B C16B 18.7(4) . . . . ?
C14B C5B C6B C7B 2.4(3) . . . . ?
C14B C15B C16B C17B 18.2(4) . . . . ?
C14B C15B C16B C27B -162.1(2) . . . . ?
C15B C16B C17B C18B 17.2(4) . . . . ?
C15B C16B C17B C26B -169.1(2) . . . . ?
C15B C16B C27B S4B 170.07(15) . . . . ?
C15B C16B C27B C2B -12.1(3) . . . . ?
C16B C17B C18B C19B 10.6(3) . . . . ?
C16B C17B C18B C23B -173.0(2) . . . . ?
C16B C17B C26B S4B -7.5(2) . . . . ?
C16B C17B C26B C25B 174.91(19) . . . . ?
C17B C16B C27B S4B -10.2(2) . . . . ?
C17B C16B C27B C2B 167.72(19) . . . . ?
C17B C18B C19B C20B -176.6(2) . . . . ?
C17B C18B C23B C22B 174.87(18) . . . . ?
C17B C18B C23B C24B -8.4(3) . . . . ?
C18B C17B C26B S4B 167.08(15) . . . . ?
C18B C17B C26B C25B -10.5(3) . . . . ?
C18B C19B C20B C21B -0.5(3) . . . . ?
C18B C23B C24B C25B -0.8(3) . . . . ?
C19B C18B C23B C22B -8.5(3) . . . . ?
C19B C18B C23B C24B 168.17(18) . . . . ?
C19B C20B C21B C22B -4.5(4) . . . . ?
C20B C21B C22B C23B 2.8(3) . . . . ?
C21B C22B C23B C18B 3.8(3) . . . . ?
C21B C22B C23B C24B -172.9(2) . . . . ?
C22B C23B C24B C25B 175.8(2) . . . . ?
C23B C18B C19B C20B 7.0(3) . . . . ?
C23B C24B C25B C26B 4.4(3) . . . . ?
C24B C25B C26B S4B -175.89(16) . . . . ?
C24B C25B C26B C17B 1.5(3) . . . . ?
C26B S4B C27B C2B -172.63(19) . . . . ?
C26B S4B C27B C16B 5.22(16) . . . . ?
C26B C17B C18B C19B -162.75(19) . . . . ?
C26B C17B C18B C23B 13.7(3) . . . . ?
C27B S4B C26B C17B 1.46(17) . . . . ?
C27B S4B C26B C25B 179.05(19) . . . . ?
C27B C2B C3B S1B -177.55(16) . . . . ?
C27B C2B C3B C4B 6.9(3) . . . . ?
C27B C16B C17B C18B -162.5(2) . . . . ?
C27B C16B C17B C26B 11.1(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'FOMBLIN FIBER ON A MICROMOUNT'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.809
