# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2179918'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 S8'
_chemical_formula_weight         496.85

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0812(2)
_cell_length_b                   10.1708(2)
_cell_length_c                   13.7159(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.804(2)
_cell_angle_gamma                90
_cell_volume                     1125.99(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.8(7)
_cell_measurement_reflns_used    5825
_cell_measurement_theta_min      3.1880
_cell_measurement_theta_max      71.8770

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.8(7)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8408
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.226
_diffrn_reflns_theta_max         72.009
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4263
_reflns_number_gt                4116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.961

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(17)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4263
_refine_ls_number_parameters     239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S8 S 0.76988(11) 0.25786(9) 0.42707(6) 0.02454(19) Uani 1 1 d . . . . .
S4 S 0.29923(11) 0.50860(9) 0.13640(7) 0.0249(2) Uani 1 1 d . . . . .
S1 S 0.24118(11) 0.20224(9) 0.35734(7) 0.0241(2) Uani 1 1 d . . . . .
S7 S 0.42011(11) 0.13934(9) 0.54615(6) 0.0249(2) Uani 1 1 d . . . . .
S2 S 0.53087(12) 0.30697(10) 0.26280(7) 0.0276(2) Uani 1 1 d . . . . .
S6 S 0.15872(12) 0.76219(10) 0.07176(7) 0.0299(2) Uani 1 1 d . . . . .
S3 S 0.00468(11) 0.41670(10) 0.23449(7) 0.0282(2) Uani 1 1 d . . . . .
S5 S -0.19291(12) 0.65737(10) 0.19179(7) 0.0316(2) Uani 1 1 d . . . . .
C3 C 0.3150(5) 0.3151(4) 0.2728(3) 0.0246(7) Uani 1 1 d . . . . .
C1 C 0.4312(5) 0.2016(4) 0.4278(3) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.7633(5) 0.1444(4) 0.5298(3) 0.0243(7) Uani 1 1 d . . . . .
H14 H 0.868310 0.155426 0.567766 0.029 Uiso 1 1 calc R U . . .
C7 C -0.1868(5) 0.7579(4) 0.0816(3) 0.0274(8) Uani 1 1 d . . . . .
H7 H -0.284929 0.814557 0.081071 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2193(5) 0.4020(4) 0.2232(3) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.5645(4) 0.2470(4) 0.3837(3) 0.0225(7) Uani 1 1 d . . . . .
C13 C 0.6255(5) 0.1821(4) 0.5983(3) 0.0250(7) Uani 1 1 d . . . . .
H13 H 0.643057 0.127639 0.656847 0.030 Uiso 1 1 calc R U . . .
C9 C -0.2033(5) 0.6752(4) -0.0116(3) 0.0306(8) Uani 1 1 d . . . . .
H9A H -0.180023 0.730537 -0.066924 0.037 Uiso 1 1 calc R U . . .
H9B H -0.120643 0.606041 -0.007812 0.037 Uiso 1 1 calc R U . . .
C5 C -0.0038(5) 0.5766(4) 0.1836(3) 0.0263(8) Uani 1 1 d . . . . .
C10 C -0.0240(6) 0.9430(5) 0.1727(3) 0.0367(10) Uani 1 1 d . . . . .
H10A H -0.024473 0.891303 0.232087 0.044 Uiso 1 1 calc R U . . .
H10B H 0.080911 0.989348 0.172518 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7578(5) 0.0012(4) 0.4962(3) 0.0318(9) Uani 1 1 d . . . . .
H16A H 0.737396 -0.054372 0.551798 0.038 Uiso 1 1 calc R U . . .
H16B H 0.665537 -0.009797 0.448957 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1290(5) 0.6183(4) 0.1386(3) 0.0247(7) Uani 1 1 d . . . . .
C17 C 0.5248(6) 0.3580(5) 0.7149(3) 0.0353(9) Uani 1 1 d . . . . .
H17A H 0.411751 0.340634 0.694201 0.053 Uiso 1 1 calc R U . . .
H17B H 0.537092 0.449329 0.731378 0.053 Uiso 1 1 calc R U . . .
H17C H 0.554740 0.305217 0.771078 0.053 Uiso 1 1 calc R U . . .
C8 C -0.0368(5) 0.8502(4) 0.0849(3) 0.0272(8) Uani 1 1 d . . . . .
H8 H -0.050928 0.906673 0.027219 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6370(5) 0.3244(4) 0.6328(3) 0.0291(8) Uani 1 1 d . . . . .
H15A H 0.750705 0.342686 0.654582 0.035 Uiso 1 1 calc R U . . .
H15B H 0.609496 0.381635 0.577804 0.035 Uiso 1 1 calc R U . . .
C12 C -0.1642(7) 1.0432(5) 0.1732(4) 0.0412(10) Uani 1 1 d . . . . .
H12A H -0.164940 1.094433 0.114384 0.062 Uiso 1 1 calc R U . . .
H12B H -0.147801 1.100100 0.228651 0.062 Uiso 1 1 calc R U . . .
H12C H -0.268075 0.998136 0.176840 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9149(6) -0.0449(5) 0.4507(4) 0.0384(10) Uani 1 1 d . . . . .
H18A H 0.933964 0.007142 0.393945 0.058 Uiso 1 1 calc R U . . .
H18B H 0.903363 -0.135633 0.432184 0.058 Uiso 1 1 calc R U . . .
H18C H 1.006978 -0.035550 0.497120 0.058 Uiso 1 1 calc R U . . .
C11 C -0.3730(6) 0.6133(6) -0.0295(4) 0.0504(13) Uani 1 1 d . . . . .
H11A H -0.391021 0.549370 0.020286 0.076 Uiso 1 1 calc R U . . .
H11B H -0.378658 0.571248 -0.092262 0.076 Uiso 1 1 calc R U . . .
H11C H -0.456562 0.680285 -0.027991 0.076 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
S8 C2 1.739(4) . ?
S8 C14 1.824(4) . ?
S4 C4 1.757(4) . ?
S4 C6 1.773(4) . ?
S1 C3 1.757(4) . ?
S1 C1 1.774(4) . ?
S7 C1 1.748(4) . ?
S7 C13 1.828(4) . ?
S2 C3 1.758(4) . ?
S2 C2 1.775(4) . ?
S6 C6 1.750(4) . ?
S6 C8 1.832(4) . ?
S3 C4 1.755(4) . ?
S3 C5 1.770(4) . ?
S5 C5 1.744(4) . ?
S5 C7 1.828(4) . ?
C3 C4 1.338(5) . ?
C1 C2 1.344(5) . ?
C14 C16 1.528(6) . ?
C14 C13 1.540(5) . ?
C14 H14 0.9800 . ?
C7 C9 1.530(6) . ?
C7 C8 1.531(6) . ?
C7 H7 0.9800 . ?
C13 C15 1.524(6) . ?
C13 H13 0.9800 . ?
C9 C11 1.518(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 C6 1.333(6) . ?
C10 C12 1.525(7) . ?
C10 C8 1.529(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 C18 1.516(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C15 1.519(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
C2 S8 C14 99.26(18) . . ?
C4 S4 C6 93.76(18) . . ?
C3 S1 C1 92.82(18) . . ?
C1 S7 C13 100.99(18) . . ?
C3 S2 C2 92.88(17) . . ?
C6 S6 C8 102.47(18) . . ?
C4 S3 C5 93.62(19) . . ?
C5 S5 C7 98.69(18) . . ?
C4 C3 S1 124.1(3) . . ?
C4 C3 S2 122.9(3) . . ?
S1 C3 S2 113.0(2) . . ?
C2 C1 S7 128.4(3) . . ?
C2 C1 S1 116.4(3) . . ?
S7 C1 S1 115.2(2) . . ?
C16 C14 C13 114.2(3) . . ?
C16 C14 S8 111.8(3) . . ?
C13 C14 S8 111.3(3) . . ?
C16 C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
S8 C14 H14 106.3 . . ?
C9 C7 C8 113.5(3) . . ?
C9 C7 S5 112.2(3) . . ?
C8 C7 S5 111.8(3) . . ?
C9 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
S5 C7 H7 106.2 . . ?
C3 C4 S3 124.1(3) . . ?
C3 C4 S4 122.0(3) . . ?
S3 C4 S4 113.9(2) . . ?
C1 C2 S8 129.8(3) . . ?
C1 C2 S2 116.7(3) . . ?
S8 C2 S2 113.4(2) . . ?
C15 C13 C14 113.0(3) . . ?
C15 C13 S7 112.8(3) . . ?
C14 C13 S7 111.8(3) . . ?
C15 C13 H13 106.2 . . ?
C14 C13 H13 106.2 . . ?
S7 C13 H13 106.2 . . ?
C11 C9 C7 113.9(4) . . ?
C11 C9 H9A 108.8 . . ?
C7 C9 H9A 108.8 . . ?
C11 C9 H9B 108.8 . . ?
C7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C6 C5 S5 127.4(3) . . ?
C6 C5 S3 117.3(3) . . ?
S5 C5 S3 115.1(2) . . ?
C12 C10 C8 113.2(4) . . ?
C12 C10 H10A 108.9 . . ?
C8 C10 H10A 108.9 . . ?
C12 C10 H10B 108.9 . . ?
C8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C18 C16 C14 114.0(4) . . ?
C18 C16 H16A 108.8 . . ?
C14 C16 H16A 108.8 . . ?
C18 C16 H16B 108.8 . . ?
C14 C16 H16B 108.8 . . ?
H16A C16 H16B 107.6 . . ?
C5 C6 S6 130.0(3) . . ?
C5 C6 S4 116.8(3) . . ?
S6 C6 S4 113.0(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C8 C7 115.1(4) . . ?
C10 C8 S6 110.7(3) . . ?
C7 C8 S6 112.5(3) . . ?
C10 C8 H8 105.9 . . ?
C7 C8 H8 105.9 . . ?
S6 C8 H8 105.9 . . ?
C17 C15 C13 114.5(3) . . ?
C17 C15 H15A 108.6 . . ?
C13 C15 H15A 108.6 . . ?
C17 C15 H15B 108.6 . . ?
C13 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
C1 S1 C3 C4 -149.9(3) . . . . ?
C1 S1 C3 S2 27.9(2) . . . . ?
C2 S2 C3 C4 150.9(3) . . . . ?
C2 S2 C3 S1 -27.0(2) . . . . ?
C13 S7 C1 C2 10.3(4) . . . . ?
C13 S7 C1 S1 -170.6(2) . . . . ?
C3 S1 C1 C2 -18.2(3) . . . . ?
C3 S1 C1 S7 162.6(2) . . . . ?
C2 S8 C14 C16 75.0(3) . . . . ?
C2 S8 C14 C13 -54.0(3) . . . . ?
C5 S5 C7 C9 68.9(3) . . . . ?
C5 S5 C7 C8 -59.9(3) . . . . ?
S1 C3 C4 S3 -0.1(5) . . . . ?
S2 C3 C4 S3 -177.7(2) . . . . ?
S1 C3 C4 S4 -177.7(2) . . . . ?
S2 C3 C4 S4 4.7(5) . . . . ?
C5 S3 C4 C3 161.2(3) . . . . ?
C5 S3 C4 S4 -21.1(2) . . . . ?
C6 S4 C4 C3 -161.3(3) . . . . ?
C6 S4 C4 S3 20.8(2) . . . . ?
S7 C1 C2 S8 0.9(6) . . . . ?
S1 C1 C2 S8 -178.2(2) . . . . ?
S7 C1 C2 S2 -178.6(2) . . . . ?
S1 C1 C2 S2 2.3(4) . . . . ?
C14 S8 C2 C1 17.4(4) . . . . ?
C14 S8 C2 S2 -163.0(2) . . . . ?
C3 S2 C2 C1 14.9(3) . . . . ?
C3 S2 C2 S8 -164.7(2) . . . . ?
C16 C14 C13 C15 178.4(3) . . . . ?
S8 C14 C13 C15 -53.8(4) . . . . ?
C16 C14 C13 S7 -52.9(4) . . . . ?
S8 C14 C13 S7 74.8(3) . . . . ?
C1 S7 C13 C15 81.4(3) . . . . ?
C1 S7 C13 C14 -47.3(3) . . . . ?
C8 C7 C9 C11 -163.7(4) . . . . ?
S5 C7 C9 C11 68.4(4) . . . . ?
C7 S5 C5 C6 25.6(4) . . . . ?
C7 S5 C5 S3 -149.9(2) . . . . ?
C4 S3 C5 C6 13.1(4) . . . . ?
C4 S3 C5 S5 -170.9(2) . . . . ?
C13 C14 C16 C18 -165.4(3) . . . . ?
S8 C14 C16 C18 67.1(4) . . . . ?
S5 C5 C6 S6 -1.5(6) . . . . ?
S3 C5 C6 S6 173.9(2) . . . . ?
S5 C5 C6 S4 -176.1(2) . . . . ?
S3 C5 C6 S4 -0.6(4) . . . . ?
C8 S6 C6 C5 3.6(4) . . . . ?
C8 S6 C6 S4 178.3(2) . . . . ?
C4 S4 C6 C5 -12.2(3) . . . . ?
C4 S4 C6 S6 172.4(2) . . . . ?
C12 C10 C8 C7 -65.5(5) . . . . ?
C12 C10 C8 S6 165.5(3) . . . . ?
C9 C7 C8 C10 175.0(3) . . . . ?
S5 C7 C8 C10 -56.8(4) . . . . ?
C9 C7 C8 S6 -56.9(4) . . . . ?
S5 C7 C8 S6 71.2(3) . . . . ?
C6 S6 C8 C10 92.1(3) . . . . ?
C6 S6 C8 C7 -38.3(3) . . . . ?
C14 C13 C15 C17 -168.9(3) . . . . ?
S7 C13 C15 C17 63.0(4) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2179920'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H12 Cl0 F2 N2 O0 S4'
_chemical_formula_weight         386.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0619(6)
_cell_length_b                   10.1071(10)
_cell_length_c                   12.5228(11)
_cell_angle_alpha                93.828(8)
_cell_angle_beta                 101.369(7)
_cell_angle_gamma                108.957(8)
_cell_volume                     820.47(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    294.5(5)
_cell_measurement_reflns_used    1656
_cell_measurement_theta_min      5.4740
_cell_measurement_theta_max      71.0520

_exptl_crystal_description       plates
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5580
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         72.009
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             3112
_reflns_number_gt                2282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+0.8926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3112
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S2 S 1.07971(18) 0.04496(14) 0.67797(11) 0.0573(3) Uani 1 1 d . . . . .
S1 S 0.76752(18) 0.09526(13) 0.51325(10) 0.0532(3) Uani 1 1 d . . . . .
S3 S 0.6111(2) 0.23490(18) 0.67347(11) 0.0694(4) Uani 1 1 d . . . . .
S4 S 0.9810(2) 0.17718(18) 0.86828(12) 0.0735(4) Uani 1 1 d . . . . .
F1 F 0.2942(5) 0.3941(4) 0.5829(2) 0.0741(9) Uani 1 1 d . . . . .
F2 F 0.1773(6) 0.5435(4) 0.7172(2) 0.0757(10) Uani 1 1 d . . . . .
C13 C -0.0661(7) 0.5837(4) 0.5749(4) 0.0457(10) Uani 1 1 d . . . . .
C12 C -0.1282(7) 0.6656(5) 0.6471(4) 0.0490(10) Uani 1 1 d . . . . .
C14 C 0.0900(7) 0.5248(5) 0.6095(4) 0.0504(10) Uani 1 1 d . . . . .
N1 N -0.4357(8) 0.7503(6) 0.5955(4) 0.0733(13) Uani 1 1 d . . . . .
C15 C 0.1494(7) 0.4474(5) 0.5394(4) 0.0508(11) Uani 1 1 d . . . . .
C3 C 0.9690(7) 0.0316(5) 0.5411(4) 0.0500(10) Uani 1 1 d . . . . .
N2 N 0.0567(9) 0.7578(6) 0.8498(4) 0.0787(14) Uani 1 1 d . . . . .
C2 C 0.7888(7) 0.1569(5) 0.6502(4) 0.0517(11) Uani 1 1 d . . . . .
C10 C -0.2999(8) 0.7109(5) 0.6146(4) 0.0550(11) Uani 1 1 d . . . . .
C11 C -0.0223(8) 0.7131(5) 0.7590(4) 0.0567(12) Uani 1 1 d . . . . .
C1 C 0.9360(7) 0.1365(5) 0.7259(4) 0.0556(11) Uani 1 1 d . . . . .
C5 C 0.7089(9) 0.1398(6) 0.8759(5) 0.0671(14) Uani 1 1 d . . . . .
H5 H 0.710463 0.155123 0.954268 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5704(9) -0.0155(6) 0.8334(5) 0.0670(14) Uani 1 1 d . . . . .
H7A H 0.429335 -0.025957 0.834574 0.080 Uiso 1 1 calc R U . . .
H7B H 0.574892 -0.037909 0.757623 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6234(9) 0.2435(6) 0.8232(5) 0.0676(14) Uani 1 1 d . . . . .
H4 H 0.480162 0.214538 0.829936 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6334(13) -0.1194(8) 0.9002(6) 0.097(2) Uani 1 1 d . . . . .
H9A H 0.769367 -0.114438 0.895253 0.146 Uiso 1 1 calc R U . . .
H9B H 0.538464 -0.213252 0.872233 0.146 Uiso 1 1 calc R U . . .
H9C H 0.632336 -0.096665 0.975730 0.146 Uiso 1 1 calc R U . . .
C6 C 0.7284(13) 0.3956(7) 0.8855(7) 0.101(2) Uani 1 1 d . . . . .
H6A H 0.767384 0.390993 0.963529 0.121 Uiso 1 1 calc R U . . .
H6B H 0.853398 0.440754 0.861326 0.121 Uiso 1 1 calc R U . . .
C8 C 0.6036(17) 0.4792(10) 0.8697(11) 0.168(6) Uani 1 1 d . . . . .
H8A H 0.581933 0.496723 0.794642 0.253 Uiso 1 1 calc R U . . .
H8B H 0.669939 0.567458 0.917666 0.253 Uiso 1 1 calc R U . . .
H8C H 0.473427 0.430678 0.886021 0.253 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
S2 C3 1.715(5) . ?
S2 C1 1.738(5) . ?
S1 C3 1.729(5) . ?
S1 C2 1.746(5) . ?
S3 C2 1.743(5) . ?
S3 C4 1.855(6) . ?
S4 C1 1.744(5) . ?
S4 C5 1.857(6) . ?
F1 C15 1.346(5) . ?
F2 C14 1.340(5) . ?
C13 C15 1.408(6) 2_566 ?
C13 C12 1.409(6) . ?
C13 C14 1.425(6) . ?
C12 C11 1.420(7) . ?
C12 C10 1.427(7) . ?
C14 C15 1.352(7) . ?
N1 C10 1.143(7) . ?
C15 C13 1.408(6) 2_566 ?
C3 C3 1.388(10) 2_756 ?
N2 C11 1.151(7) . ?
C2 C1 1.341(7) . ?
C5 C4 1.498(8) . ?
C5 C7 1.546(8) . ?
C5 H5 0.9800 . ?
C7 C9 1.508(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 C6 1.547(8) . ?
C4 H4 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 C8 1.403(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
C3 S2 C1 96.0(2) . . ?
C3 S1 C2 95.3(2) . . ?
C2 S3 C4 105.7(2) . . ?
C1 S4 C5 97.3(2) . . ?
C15 C13 C12 123.8(4) 2_566 . ?
C15 C13 C14 112.5(4) 2_566 . ?
C12 C13 C14 123.6(4) . . ?
C13 C12 C11 122.9(4) . . ?
C13 C12 C10 123.4(4) . . ?
C11 C12 C10 113.7(4) . . ?
F2 C14 C15 118.5(4) . . ?
F2 C14 C13 118.3(4) . . ?
C15 C14 C13 123.1(4) . . ?
F1 C15 C14 117.3(4) . . ?
F1 C15 C13 118.3(4) . 2_566 ?
C14 C15 C13 124.3(4) . 2_566 ?
C3 C3 S2 122.3(5) 2_756 . ?
C3 C3 S1 122.5(5) 2_756 . ?
S2 C3 S1 115.1(3) . . ?
C1 C2 S3 127.2(4) . . ?
C1 C2 S1 116.9(4) . . ?
S3 C2 S1 115.9(3) . . ?
N1 C10 C12 175.6(5) . . ?
N2 C11 C12 175.5(6) . . ?
C2 C1 S2 116.5(4) . . ?
C2 C1 S4 126.5(4) . . ?
S2 C1 S4 116.7(3) . . ?
C4 C5 C7 112.9(5) . . ?
C4 C5 S4 111.5(4) . . ?
C7 C5 S4 113.3(4) . . ?
C4 C5 H5 106.2 . . ?
C7 C5 H5 106.2 . . ?
S4 C5 H5 106.2 . . ?
C9 C7 C5 113.2(5) . . ?
C9 C7 H7A 108.9 . . ?
C5 C7 H7A 108.9 . . ?
C9 C7 H7B 108.9 . . ?
C5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C5 C4 C6 112.8(5) . . ?
C5 C4 S3 113.4(4) . . ?
C6 C4 S3 112.8(5) . . ?
C5 C4 H4 105.6 . . ?
C6 C4 H4 105.6 . . ?
S3 C4 H4 105.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C6 C4 113.6(7) . . ?
C8 C6 H6A 108.8 . . ?
C4 C6 H6A 108.8 . . ?
C8 C6 H6B 108.8 . . ?
C4 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
C15 C13 C12 C11 -170.4(5) 2_566 . . . ?
C14 C13 C12 C11 8.6(8) . . . . ?
C15 C13 C12 C10 8.3(8) 2_566 . . . ?
C14 C13 C12 C10 -172.6(5) . . . . ?
C15 C13 C14 F2 -178.1(4) 2_566 . . . ?
C12 C13 C14 F2 2.7(7) . . . . ?
C15 C13 C14 C15 -0.2(8) 2_566 . . . ?
C12 C13 C14 C15 -179.4(5) . . . . ?
F2 C14 C15 F1 -0.2(7) . . . . ?
C13 C14 C15 F1 -178.0(4) . . . . ?
F2 C14 C15 C13 178.1(5) . . . 2_566 ?
C13 C14 C15 C13 0.3(9) . . . 2_566 ?
C1 S2 C3 C3 178.0(6) . . . 2_756 ?
C1 S2 C3 S1 -4.7(3) . . . . ?
C2 S1 C3 C3 -179.0(6) . . . 2_756 ?
C2 S1 C3 S2 3.7(3) . . . . ?
C4 S3 C2 C1 -13.6(6) . . . . ?
C4 S3 C2 S1 164.8(3) . . . . ?
C3 S1 C2 C1 -0.8(4) . . . . ?
C3 S1 C2 S3 -179.3(3) . . . . ?
S3 C2 C1 S2 175.9(3) . . . . ?
S1 C2 C1 S2 -2.4(6) . . . . ?
S3 C2 C1 S4 2.6(8) . . . . ?
S1 C2 C1 S4 -175.8(3) . . . . ?
C3 S2 C1 C2 4.3(5) . . . . ?
C3 S2 C1 S4 178.3(3) . . . . ?
C5 S4 C1 C2 33.6(5) . . . . ?
C5 S4 C1 S2 -139.7(3) . . . . ?
C1 S4 C5 C4 -67.1(4) . . . . ?
C1 S4 C5 C7 61.5(5) . . . . ?
C4 C5 C7 C9 -169.3(6) . . . . ?
S4 C5 C7 C9 62.9(6) . . . . ?
C7 C5 C4 C6 165.1(6) . . . . ?
S4 C5 C4 C6 -66.1(6) . . . . ?
C7 C5 C4 S3 -65.1(6) . . . . ?
S4 C5 C4 S3 63.7(5) . . . . ?
C2 S3 C4 C5 -21.8(5) . . . . ?
C2 S3 C4 C6 108.1(5) . . . . ?
C5 C4 C6 C8 -154.4(9) . . . . ?
S3 C4 C6 C8 75.5(10) . . . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2179911'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 S12'
_chemical_formula_weight         701.18

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   31.2707(11)
_cell_length_b                   9.2527(4)
_cell_length_c                   10.9540(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3169.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(1)
_cell_measurement_reflns_used    2285
_cell_measurement_theta_min      4.8980
_cell_measurement_theta_max      71.9790

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7590
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         72.562
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_point_group_measured_fraction_full 0.738
_reflns_number_total             4535
_reflns_number_gt                3692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.408
_reflns_Friedel_fraction_max     0.441
_reflns_Friedel_fraction_full    0.461

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4535
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S4B S 0.03099(5) 0.6979(2) 0.09669(18) 0.0746(5) Uani 1 1 d . . . . .
S5A S 0.23422(7) 0.3052(2) 0.32391(19) 0.0854(6) Uani 1 1 d . . . . .
S3B S 0.08519(5) 0.9108(2) -0.02759(19) 0.0746(4) Uani 1 1 d . . . . .
S4A S 0.20859(6) 0.1235(2) -0.03632(17) 0.0737(5) Uani 1 1 d . . . . .
S3A S 0.17431(6) 0.3517(2) 0.12416(19) 0.0849(6) Uani 1 1 d . . . . .
S1A S 0.09913(6) 0.4179(2) -0.0583(2) 0.0861(6) Uani 1 1 d . . . . .
S5B S 0.02890(7) 0.9426(2) -0.2424(2) 0.0853(5) Uani 1 1 d . . . . .
S6B S -0.03265(6) 0.6739(2) -0.0989(2) 0.0844(6) Uani 1 1 d . . . . .
S1B S 0.16458(6) 0.8240(2) 0.1534(2) 0.0874(6) Uani 1 1 d . . . . .
S2A S 0.13085(7) 0.2002(2) -0.23201(19) 0.0894(6) Uani 1 1 d . . . . .
S6A S 0.27297(6) 0.0223(2) 0.1395(2) 0.0903(6) Uani 1 1 d . . . . .
S2B S 0.10792(7) 0.6217(2) 0.2823(2) 0.0860(6) Uani 1 1 d . . . . .
C6B C 0.01496(19) 0.7556(7) -0.0485(7) 0.0651(15) Uani 1 1 d . . . . .
C3B C 0.1136(2) 0.7437(7) 0.1619(7) 0.0671(16) Uani 1 1 d . . . . .
C5A C 0.2169(2) 0.2480(7) 0.1806(6) 0.0638(15) Uani 1 1 d . . . . .
C3A C 0.13751(19) 0.2836(7) -0.0897(6) 0.0617(15) Uani 1 1 d . . . . .
C6A C 0.23201(19) 0.1439(7) 0.1091(7) 0.0643(16) Uani 1 1 d . . . . .
C5B C 0.0386(2) 0.8527(7) -0.1046(7) 0.0646(16) Uani 1 1 d . . . . .
C1B C 0.1859(3) 0.7148(10) 0.2674(9) 0.099(3) Uani 1 1 d . . . . .
H1B H 0.214921 0.719871 0.286032 0.119 Uiso 1 1 calc R U . . .
C4B C 0.0816(2) 0.7787(7) 0.0865(6) 0.0640(16) Uani 1 1 d . . . . .
C4A C 0.16893(19) 0.2541(7) -0.0117(6) 0.0616(15) Uani 1 1 d . . . . .
C7A C 0.2663(2) 0.1506(8) 0.3691(7) 0.077(2) Uani 1 1 d . . . . .
H7A H 0.283197 0.182568 0.439476 0.092 Uiso 1 1 calc R U . . .
C7B C -0.0148(2) 0.8359(8) -0.3040(8) 0.0752(19) Uani 1 1 d . . . . .
H7B H -0.028047 0.896686 -0.366686 0.090 Uiso 1 1 calc R U . . .
C1A C 0.0685(3) 0.3795(11) -0.1851(10) 0.104(3) Uani 1 1 d . . . . .
H1A H 0.042339 0.425347 -0.197571 0.125 Uiso 1 1 calc R U . . .
C8A C 0.2983(2) 0.1078(9) 0.2721(9) 0.087(2) Uani 1 1 d . . . . .
H8A H 0.316320 0.033254 0.309278 0.105 Uiso 1 1 calc R U . . .
C2B C 0.1614(3) 0.6265(11) 0.3260(9) 0.095(3) Uani 1 1 d . . . . .
H2B H 0.171806 0.568370 0.388573 0.114 Uiso 1 1 calc R U . . .
C8B C -0.0495(3) 0.8070(8) -0.2118(9) 0.085(2) Uani 1 1 d . . . . .
H8B H -0.072868 0.761753 -0.257342 0.102 Uiso 1 1 calc R U . . .
C2A C 0.0828(3) 0.2845(10) -0.2634(10) 0.101(3) Uani 1 1 d . . . . .
H2A H 0.067598 0.262897 -0.334012 0.121 Uiso 1 1 calc R U . . .
C9A C 0.2384(3) 0.0283(9) 0.4151(8) 0.093(2) Uani 1 1 d . . . . .
H9A1 H 0.216046 0.009234 0.355714 0.111 Uiso 1 1 calc R U . . .
H9A2 H 0.255544 -0.058434 0.422916 0.111 Uiso 1 1 calc R U . . .
C9B C 0.0012(3) 0.7026(8) -0.3709(9) 0.091(2) Uani 1 1 d . . . . .
H9B1 H 0.020649 0.650630 -0.317832 0.110 Uiso 1 1 calc R U . . .
H9B2 H -0.023006 0.639801 -0.387172 0.110 Uiso 1 1 calc R U . . .
C11B C 0.0236(3) 0.7338(13) -0.4893(10) 0.119(3) Uani 1 1 d . . . . .
H11A H 0.032628 0.644684 -0.525896 0.179 Uiso 1 1 calc R U . . .
H11B H 0.004322 0.782950 -0.543548 0.179 Uiso 1 1 calc R U . . .
H11C H 0.048040 0.793795 -0.474107 0.179 Uiso 1 1 calc R U . . .
C10B C -0.0684(3) 0.9414(10) -0.1537(11) 0.110(3) Uani 1 1 d . . . . .
H10A H -0.048513 0.977040 -0.092651 0.132 Uiso 1 1 calc R U . . .
H10B H -0.071115 1.015394 -0.215911 0.132 Uiso 1 1 calc R U . . .
C10A C 0.3281(3) 0.2320(13) 0.2401(13) 0.129(4) Uani 1 1 d . . . . .
H10C H 0.311922 0.304302 0.195573 0.155 Uiso 1 1 calc R U . . .
H10D H 0.337931 0.276231 0.315289 0.155 Uiso 1 1 calc R U . . .
C11A C 0.2180(4) 0.0627(13) 0.5371(10) 0.123(4) Uani 1 1 d . . . . .
H11D H 0.200681 -0.017278 0.562768 0.185 Uiso 1 1 calc R U . . .
H11E H 0.240011 0.079846 0.596608 0.185 Uiso 1 1 calc R U . . .
H11F H 0.200528 0.147489 0.529431 0.185 Uiso 1 1 calc R U . . .
C12B C -0.1108(3) 0.9204(14) -0.0949(12) 0.143(5) Uani 1 1 d . . . . .
H12A H -0.120356 1.010227 -0.060696 0.214 Uiso 1 1 calc R U . . .
H12B H -0.131026 0.887833 -0.154854 0.214 Uiso 1 1 calc R U . . .
H12C H -0.108381 0.849408 -0.031366 0.214 Uiso 1 1 calc R U . . .
C12A C 0.3661(3) 0.1907(14) 0.1658(13) 0.158(6) Uani 1 1 d . . . . .
H12D H 0.383133 0.274952 0.149812 0.237 Uiso 1 1 calc R U . . .
H12E H 0.382905 0.121168 0.209876 0.237 Uiso 1 1 calc R U . . .
H12F H 0.356848 0.149291 0.089941 0.237 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
S4B C6B 1.751(8) . ?
S4B C4B 1.754(6) . ?
S5A C5A 1.742(7) . ?
S5A C7A 1.816(7) . ?
S3B C4B 1.752(7) . ?
S3B C5B 1.767(7) . ?
S4A C4A 1.752(6) . ?
S4A C6A 1.763(7) . ?
S3A C4A 1.749(7) . ?
S3A C5A 1.755(7) . ?
S1A C1A 1.726(10) . ?
S1A C3A 1.761(7) . ?
S5B C5B 1.749(7) . ?
S5B C7B 1.815(7) . ?
S6B C6B 1.759(7) . ?
S6B C8B 1.822(8) . ?
S1B C1B 1.740(10) . ?
S1B C3B 1.760(7) . ?
S2A C2A 1.727(9) . ?
S2A C3A 1.752(7) . ?
S6A C6A 1.737(6) . ?
S6A C8A 1.834(9) . ?
S2B C2B 1.740(9) . ?
S2B C3B 1.746(8) . ?
C6B C5B 1.316(9) . ?
C3B C4B 1.338(9) . ?
C5A C6A 1.329(9) . ?
C3A C4A 1.331(8) . ?
C1B C2B 1.292(13) . ?
C7A C8A 1.512(12) . ?
C7A C9A 1.515(11) . ?
C7B C8B 1.506(11) . ?
C7B C9B 1.518(11) . ?
C1A C2A 1.308(14) . ?
C8A C10A 1.521(13) . ?
C8B C10B 1.518(12) . ?
C9A C11A 1.514(13) . ?
C9B C11B 1.502(14) . ?
C10B C12B 1.487(13) . ?
C10A C12A 1.491(15) . ?

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
C6B S4B C4B 94.1(3) . . ?
C5A S5A C7A 100.3(3) . . ?
C4B S3B C5B 94.3(3) . . ?
C4A S4A C6A 94.7(3) . . ?
C4A S3A C5A 95.2(3) . . ?
C1A S1A C3A 94.4(4) . . ?
C5B S5B C7B 101.1(3) . . ?
C6B S6B C8B 99.6(3) . . ?
C1B S1B C3B 93.7(4) . . ?
C2A S2A C3A 94.7(4) . . ?
C6A S6A C8A 101.0(3) . . ?
C2B S2B C3B 95.3(4) . . ?
C5B C6B S4B 118.1(5) . . ?
C5B C6B S6B 128.5(6) . . ?
S4B C6B S6B 113.4(4) . . ?
C4B C3B S2B 123.1(5) . . ?
C4B C3B S1B 122.9(6) . . ?
S2B C3B S1B 113.9(4) . . ?
C6A C5A S5A 129.9(5) . . ?
C6A C5A S3A 117.3(5) . . ?
S5A C5A S3A 112.8(4) . . ?
C4A C3A S2A 124.7(5) . . ?
C4A C3A S1A 121.5(5) . . ?
S2A C3A S1A 113.8(4) . . ?
C5A C6A S6A 128.2(6) . . ?
C5A C6A S4A 117.6(5) . . ?
S6A C6A S4A 114.2(4) . . ?
C6B C5B S5B 129.0(5) . . ?
C6B C5B S3B 116.6(6) . . ?
S5B C5B S3B 114.2(4) . . ?
C2B C1B S1B 119.7(7) . . ?
C3B C4B S3B 124.1(5) . . ?
C3B C4B S4B 122.2(5) . . ?
S3B C4B S4B 113.6(4) . . ?
C3A C4A S3A 120.8(5) . . ?
C3A C4A S4A 124.4(5) . . ?
S3A C4A S4A 114.8(4) . . ?
C8A C7A C9A 114.7(7) . . ?
C8A C7A S5A 112.3(6) . . ?
C9A C7A S5A 111.1(5) . . ?
C8B C7B C9B 114.6(6) . . ?
C8B C7B S5B 112.9(6) . . ?
C9B C7B S5B 112.0(6) . . ?
C2A C1A S1A 118.4(7) . . ?
C7A C8A C10A 111.7(8) . . ?
C7A C8A S6A 112.7(5) . . ?
C10A C8A S6A 114.1(8) . . ?
C1B C2B S2B 116.8(8) . . ?
C7B C8B C10B 114.6(7) . . ?
C7B C8B S6B 111.6(5) . . ?
C10B C8B S6B 112.4(7) . . ?
C1A C2A S2A 118.2(8) . . ?
C11A C9A C7A 112.2(8) . . ?
C11B C9B C7B 114.4(8) . . ?
C12B C10B C8B 115.0(9) . . ?
C12A C10A C8A 114.9(11) . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042


# start Validation Reply Form
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01212 Ang.  
RESPONSE: The crystals were relatively weakly diffracting at high theta.
However, the precision on C-C bonds is reasonably good.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2179912'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 S6'
_chemical_formula_sum            'C12 H14 S6'
_chemical_formula_weight         350.59

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1770(3)
_cell_length_b                   10.9534(6)
_cell_length_c                   11.7837(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.154(5)
_cell_angle_gamma                90
_cell_volume                     792.68(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1613
_cell_measurement_theta_min      3.7320
_cell_measurement_theta_max      72.8900

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70995
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            2914
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.773
_diffrn_reflns_theta_max         73.288
_diffrn_reflns_theta_full        68.500
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_point_group_measured_fraction_full 0.730
_reflns_number_total             2231
_reflns_number_gt                2062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.381
_reflns_Friedel_fraction_max     0.407
_reflns_Friedel_fraction_full    0.439

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+0.0096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.03(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2231
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2892(13) 0.5906(9) 0.4658(6) 0.095(3) Uani 1 1 d . . . . .
H1 H 0.297404 0.664940 0.428249 0.114 Uiso 1 1 calc R U . . .
C2 C 0.1111(12) 0.5257(10) 0.4541(6) 0.098(3) Uani 1 1 d . . . . .
H2 H -0.011301 0.552821 0.408174 0.117 Uiso 1 1 calc R U . . .
C3 C 0.3655(8) 0.4096(5) 0.6010(4) 0.0524(11) Uani 1 1 d . . . . .
C4 C 0.4399(7) 0.3376(5) 0.6885(4) 0.0476(10) Uani 1 1 d . . . . .
C5 C 0.6446(7) 0.2534(4) 0.8746(4) 0.0424(9) Uani 1 1 d . . . . .
C6 C 0.4552(6) 0.1929(4) 0.8622(4) 0.0434(10) Uani 1 1 d . . . . .
C7 C 0.8298(7) 0.0780(5) 1.0366(4) 0.0506(11) Uani 1 1 d . . . . .
H7 H 0.971359 0.039284 1.031335 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6631(7) 0.0009(5) 0.9641(5) 0.0532(12) Uani 1 1 d . . . . .
H8 H 0.647947 -0.074914 1.006693 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7970(9) 0.0797(7) 1.1632(5) 0.0673(15) Uani 1 1 d . . . . .
H9A H 0.652476 0.111045 1.170860 0.081 Uiso 1 1 calc R U . . .
H9B H 0.802305 -0.003725 1.190945 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7321(9) -0.0367(5) 0.8485(5) 0.0625(14) Uani 1 1 d . . . . .
H10A H 0.743450 0.035998 0.802502 0.075 Uiso 1 1 calc R U . . .
H10B H 0.875536 -0.073547 0.860430 0.075 Uiso 1 1 calc R U . . .
C11 C 0.9581(13) 0.1535(8) 1.2377(6) 0.091(2) Uani 1 1 d . . . . .
H11A H 1.102818 0.133013 1.221701 0.136 Uiso 1 1 calc R U . . .
H11B H 0.942898 0.136188 1.316365 0.136 Uiso 1 1 calc R U . . .
H11C H 0.932120 0.238762 1.223150 0.136 Uiso 1 1 calc R U . . .
C12 C 0.5772(15) -0.1259(8) 0.7826(8) 0.100(3) Uani 1 1 d . . . . .
H12A H 0.578876 -0.202115 0.822957 0.150 Uiso 1 1 calc R U . . .
H12B H 0.622612 -0.139039 0.708190 0.150 Uiso 1 1 calc R U . . .
H12C H 0.432445 -0.092874 0.775187 0.150 Uiso 1 1 calc R U . . .
S1 S 0.5113(3) 0.53398(17) 0.55365(15) 0.0774(5) Uani 1 1 d . . . . .
S2 S 0.1077(2) 0.38849(19) 0.52595(13) 0.0783(5) Uani 1 1 d . . . . .
S3 S 0.70113(18) 0.35101(11) 0.76291(10) 0.0494(3) Uani 1 1 d . . . . .
S4 S 0.28553(18) 0.21632(13) 0.73489(12) 0.0578(3) Uani 1 1 d . . . . .
S5 S 0.8541(2) 0.23660(14) 0.98384(12) 0.0639(4) Uani 1 1 d . . . . .
S6 S 0.39430(17) 0.07517(13) 0.95197(13) 0.0595(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
C1 C2 1.305(13) . ?
C1 S1 1.742(7) . ?
C1 H1 0.9300 . ?
C2 S2 1.727(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.341(7) . ?
C3 S2 1.752(5) . ?
C3 S1 1.756(6) . ?
C4 S4 1.756(5) . ?
C4 S3 1.758(5) . ?
C5 C6 1.339(6) . ?
C5 S5 1.735(5) . ?
C5 S3 1.759(5) . ?
C6 S6 1.734(5) . ?
C6 S4 1.755(5) . ?
C7 C8 1.521(8) . ?
C7 C9 1.527(7) . ?
C7 S5 1.856(5) . ?
C7 H7 0.9800 . ?
C8 C10 1.527(8) . ?
C8 S6 1.841(5) . ?
C8 H8 0.9800 . ?
C9 C11 1.493(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.521(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
C2 C1 S1 118.0(6) . . ?
C2 C1 H1 121.0 . . ?
S1 C1 H1 121.0 . . ?
C1 C2 S2 118.5(5) . . ?
C1 C2 H2 120.7 . . ?
S2 C2 H2 120.7 . . ?
C4 C3 S2 121.9(4) . . ?
C4 C3 S1 123.8(4) . . ?
S2 C3 S1 114.3(3) . . ?
C3 C4 S4 122.1(4) . . ?
C3 C4 S3 123.7(4) . . ?
S4 C4 S3 114.1(3) . . ?
C6 C5 S5 127.0(3) . . ?
C6 C5 S3 117.4(4) . . ?
S5 C5 S3 115.3(2) . . ?
C5 C6 S6 123.1(4) . . ?
C5 C6 S4 117.1(3) . . ?
S6 C6 S4 118.8(3) . . ?
C8 C7 C9 113.7(4) . . ?
C8 C7 S5 114.0(3) . . ?
C9 C7 S5 109.9(4) . . ?
C8 C7 H7 106.2 . . ?
C9 C7 H7 106.2 . . ?
S5 C7 H7 106.2 . . ?
C7 C8 C10 114.4(4) . . ?
C7 C8 S6 110.4(4) . . ?
C10 C8 S6 112.7(4) . . ?
C7 C8 H8 106.2 . . ?
C10 C8 H8 106.2 . . ?
S6 C8 H8 106.2 . . ?
C11 C9 C7 115.6(5) . . ?
C11 C9 H9A 108.4 . . ?
C7 C9 H9A 108.4 . . ?
C11 C9 H9B 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C12 C10 C8 114.1(6) . . ?
C12 C10 H10A 108.7 . . ?
C8 C10 H10A 108.7 . . ?
C12 C10 H10B 108.7 . . ?
C8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 S1 C3 93.9(3) . . ?
C2 S2 C3 94.2(4) . . ?
C4 S3 C5 94.4(2) . . ?
C6 S4 C4 94.7(2) . . ?
C5 S5 C7 105.5(2) . . ?
C6 S6 C8 97.1(2) . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047


# start Validation Reply Form
_vrf_PLAT915_shelx               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         41 %     
RESPONSE: The crystals were relatively weakly diffracting.
However, the value of the Flack parameter is reliable and
in agreement with the absolute configuration known
from the chiral HPLC separation.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2179913'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 S6'
_chemical_formula_weight         350.59

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1216(3)
_cell_length_b                   10.8073(5)
_cell_length_c                   11.7028(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.501(4)
_cell_angle_gamma                90
_cell_volume                     770.67(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    1598
_cell_measurement_theta_min      3.7590
_cell_measurement_theta_max      73.3560

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.021
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.10(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2753
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.795
_diffrn_reflns_theta_max         73.470
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.681
_diffrn_reflns_point_group_measured_fraction_full 0.705
_reflns_number_total             2119
_reflns_number_gt                1978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.357
_reflns_Friedel_fraction_max     0.380
_reflns_Friedel_fraction_full    0.400

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+0.4958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.05(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         2119
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S3 S 0.70449(19) 0.37891(12) 0.26334(10) 0.0273(3) Uani 1 1 d . . . . .
S6 S 0.39507(18) 0.65825(13) 0.45626(11) 0.0306(3) Uani 1 1 d . . . . .
S4 S 0.28834(19) 0.51884(13) 0.23576(11) 0.0309(3) Uani 1 1 d . . . . .
S5 S 0.8539(2) 0.49194(13) 0.48809(11) 0.0321(3) Uani 1 1 d . . . . .
S1 S 0.5111(2) 0.19661(15) 0.04965(12) 0.0415(4) Uani 1 1 d . . . . .
S2 S 0.1097(2) 0.34922(15) 0.02348(12) 0.0406(4) Uani 1 1 d . . . . .
C5 C 0.6458(8) 0.4756(5) 0.3776(4) 0.0240(10) Uani 1 1 d . . . . .
C6 C 0.4545(7) 0.5385(5) 0.3647(4) 0.0250(10) Uani 1 1 d . . . . .
C7 C 0.8342(7) 0.6541(5) 0.5385(4) 0.0266(10) Uani 1 1 d . . . . .
H7 H 0.978066 0.691866 0.532104 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7384(9) 0.7688(5) 0.3489(5) 0.0315(11) Uani 1 1 d . . . . .
H10A H 0.882744 0.806470 0.359830 0.038 Uiso 1 1 calc R U . . .
H10B H 0.750459 0.694423 0.303555 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6677(8) 0.7329(5) 0.4656(4) 0.0269(10) Uani 1 1 d . . . . .
H8 H 0.653713 0.810353 0.507817 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4424(8) 0.3947(5) 0.1882(4) 0.0255(10) Uani 1 1 d . . . . .
C9 C 0.7983(9) 0.6564(6) 0.6658(4) 0.0341(11) Uani 1 1 d . . . . .
H9A H 0.807741 0.741377 0.692482 0.041 Uiso 1 1 calc R U . . .
H9B H 0.650935 0.627190 0.674500 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3681(9) 0.3228(6) 0.0997(4) 0.0318(11) Uani 1 1 d . . . . .
C1 C 0.2855(12) 0.1413(7) -0.0374(5) 0.0506(18) Uani 1 1 d . . . . .
H1 H 0.291787 0.065638 -0.074833 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1061(11) 0.2089(8) -0.0491(5) 0.0476(17) Uani 1 1 d . . . . .
H2 H -0.018148 0.182538 -0.094472 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9604(11) 0.5785(7) 0.7422(5) 0.0434(14) Uani 1 1 d . . . . .
H11A H 0.931531 0.492346 0.727622 0.065 Uiso 1 1 calc R U . . .
H11B H 0.944613 0.596494 0.821272 0.065 Uiso 1 1 calc R U . . .
H11C H 1.107298 0.597628 0.725659 0.065 Uiso 1 1 calc R U . . .
C12 C 0.5819(11) 0.8580(6) 0.2824(6) 0.0482(16) Uani 1 1 d . . . . .
H12A H 0.440668 0.819687 0.267185 0.072 Uiso 1 1 calc R U . . .
H12B H 0.638303 0.878985 0.211093 0.072 Uiso 1 1 calc R U . . .
H12C H 0.567973 0.931762 0.326848 0.072 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
S3 C5 1.761(5) . ?
S3 C4 1.762(5) . ?
S6 C6 1.741(5) . ?
S6 C8 1.847(5) . ?
S4 C6 1.750(5) . ?
S4 C4 1.761(5) . ?
S5 C5 1.735(5) . ?
S5 C7 1.857(6) . ?
S1 C1 1.741(7) . ?
S1 C3 1.751(6) . ?
S2 C2 1.737(7) . ?
S2 C3 1.763(6) . ?
C5 C6 1.350(7) . ?
C7 C8 1.525(7) . ?
C7 C9 1.527(6) . ?
C7 H7 0.9800 . ?
C10 C12 1.520(8) . ?
C10 C8 1.522(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8 0.9800 . ?
C4 C3 1.339(7) . ?
C9 C11 1.524(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 C2 1.315(11) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
C5 S3 C4 94.6(2) . . ?
C6 S6 C8 96.9(2) . . ?
C6 S4 C4 94.6(2) . . ?
C5 S5 C7 105.5(2) . . ?
C1 S1 C3 94.0(3) . . ?
C2 S2 C3 94.3(3) . . ?
C6 C5 S5 126.8(4) . . ?
C6 C5 S3 116.9(4) . . ?
S5 C5 S3 116.0(3) . . ?
C5 C6 S6 122.4(4) . . ?
C5 C6 S4 117.5(4) . . ?
S6 C6 S4 118.8(3) . . ?
C8 C7 C9 112.7(4) . . ?
C8 C7 S5 114.2(3) . . ?
C9 C7 S5 110.2(4) . . ?
C8 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
S5 C7 H7 106.4 . . ?
C12 C10 C8 113.7(5) . . ?
C12 C10 H10A 108.8 . . ?
C8 C10 H10A 108.8 . . ?
C12 C10 H10B 108.8 . . ?
C8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C7 C8 C10 114.3(4) . . ?
C7 C8 S6 109.9(3) . . ?
C10 C8 S6 113.0(4) . . ?
C7 C8 H8 106.3 . . ?
C10 C8 H8 106.3 . . ?
S6 C8 H8 106.3 . . ?
C3 C4 S4 122.3(4) . . ?
C3 C4 S3 123.7(4) . . ?
S4 C4 S3 113.9(3) . . ?
C11 C9 C7 114.6(5) . . ?
C11 C9 H9A 108.6 . . ?
C7 C9 H9A 108.6 . . ?
C11 C9 H9B 108.6 . . ?
C7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C4 C3 S1 124.5(4) . . ?
C4 C3 S2 121.3(4) . . ?
S1 C3 S2 114.2(3) . . ?
C2 C1 S1 118.5(5) . . ?
C2 C1 H1 120.7 . . ?
S1 C1 H1 120.7 . . ?
C1 C2 S2 117.6(5) . . ?
C1 C2 H2 121.2 . . ?
S2 C2 H2 121.2 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.069


# start Validation Reply Form
_vrf_PLAT915_shelx               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         38 %     
RESPONSE: The crystals were relatively weakly diffracting.
However, the value of the Flack parameter is reliable and
in agreement with the absolute configuration known
from the chiral HPLC separation.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2179916'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 S8'
_chemical_formula_weight         496.85

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.7056(2)
_cell_length_b                   13.7056(2)
_cell_length_c                   23.9209(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4493.38(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    3478
_cell_measurement_theta_min      4.5420
_cell_measurement_theta_max      72.1150

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10826
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.717
_diffrn_reflns_theta_max         72.321
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4273
_reflns_number_gt                3672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.954

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+3.5966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4273
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.31645(12) 0.51896(12) 0.31282(6) 0.0274(3) Uani 1 1 d . . . . .
S3B S 0.48542(12) 0.48630(12) 0.43817(6) 0.0295(3) Uani 1 1 d . . . . .
S2A S 1.31892(13) 0.51351(12) 0.18915(5) 0.0281(3) Uani 1 1 d . . . . .
S1B S 0.31372(12) 0.32356(12) 0.43836(6) 0.0295(3) Uani 1 1 d . . . . .
S5A S 1.16039(13) 0.37415(13) 0.32652(6) 0.0328(4) Uani 1 1 d . . . . .
S6A S 1.16038(14) 0.36891(13) 0.17859(6) 0.0347(4) Uani 1 1 d . . . . .
S5B S 0.16221(14) 0.17335(14) 0.42615(6) 0.0361(4) Uani 1 1 d . . . . .
S6B S 0.63480(13) 0.63821(14) 0.42613(6) 0.0355(4) Uani 1 1 d . . . . .
C3B C 0.3673(4) 0.3673(4) 0.500000 0.0238(15) Uani 1 2 d S T P . .
C1A C 1.2319(5) 0.4415(5) 0.2798(2) 0.0249(13) Uani 1 1 d . . . . .
C6B C 0.7285(5) 0.6840(5) 0.4737(3) 0.0334(16) Uani 1 1 d . . . . .
H6B H 0.760667 0.737778 0.453976 0.040 Uiso 1 1 calc R U . . .
C4B C 0.4374(4) 0.4374(4) 0.500000 0.0238(16) Uani 1 2 d S T P . .
C1B C 0.2353(5) 0.2405(5) 0.4721(2) 0.0270(12) Uani 1 1 d . . . . .
C2A C 1.2341(5) 0.4373(5) 0.2238(2) 0.0245(12) Uani 1 1 d . . . . .
C9B C 0.0736(6) 0.1228(6) 0.4750(3) 0.0394(19) Uani 1 1 d . . . . .
H9B H 0.039161 0.071066 0.454787 0.047 Uiso 1 1 calc R U . . .
C5A C 1.1136(5) 0.2776(5) 0.2276(3) 0.0321(16) Uani 1 1 d . . . . .
H5A H 1.060296 0.244015 0.208178 0.039 Uiso 1 1 calc R U . . .
C3A C 1.3654(4) 0.5669(4) 0.2504(2) 0.0218(10) Uani 1 1 d . . . . .
C5B C 0.5659(5) 0.5669(5) 0.4718(3) 0.0273(13) Uani 1 1 d . . . . .
C4A C 1.0682(5) 0.3252(5) 0.2791(3) 0.0319(15) Uani 1 1 d . . . . .
H4A H 1.035634 0.272530 0.299589 0.038 Uiso 1 1 calc R U . . .
C7A C 1.1885(5) 0.1996(5) 0.2419(3) 0.0379(15) Uani 1 1 d . . . . .
H7A1 H 1.157011 0.150105 0.264572 0.045 Uiso 1 1 calc R U . . .
H7A2 H 1.239388 0.229124 0.264408 0.045 Uiso 1 1 calc R U . . .
C6A C 0.9893(6) 0.4013(6) 0.2670(3) 0.0443(19) Uani 1 1 d . . . . .
H6A1 H 1.018789 0.454703 0.246411 0.053 Uiso 1 1 calc R U . . .
H6A2 H 0.940569 0.371853 0.242840 0.053 Uiso 1 1 calc R U . . .
C7B C 0.8082(5) 0.6082(6) 0.4852(3) 0.0433(18) Uani 1 1 d . . . . .
H7B1 H 0.858146 0.638171 0.508259 0.052 Uiso 1 1 calc R U . . .
H7B2 H 0.779952 0.555022 0.506472 0.052 Uiso 1 1 calc R U . . .
C11B C -0.0563(7) 0.2442(9) 0.4446(4) 0.068(3) Uani 1 1 d . . . . .
H11A H -0.009694 0.268476 0.418052 0.102 Uiso 1 1 calc R U . . .
H11B H -0.094955 0.297289 0.458500 0.102 Uiso 1 1 calc R U . . .
H11C H -0.097999 0.197348 0.426672 0.102 Uiso 1 1 calc R U . . .
C8B C 0.8560(6) 0.5666(7) 0.4338(4) 0.055(2) Uani 1 1 d . . . . .
H8B1 H 0.806813 0.542579 0.408758 0.082 Uiso 1 1 calc R U . . .
H8B2 H 0.898597 0.514133 0.444307 0.082 Uiso 1 1 calc R U . . .
H8B3 H 0.893168 0.616674 0.415437 0.082 Uiso 1 1 calc R U . . .
C10B C -0.0034(6) 0.1961(7) 0.4924(3) 0.054(2) Uani 1 1 d . . . . .
H10A H -0.050899 0.163360 0.515882 0.065 Uiso 1 1 calc R U . . .
H10B H 0.027444 0.246432 0.514814 0.065 Uiso 1 1 calc R U . . .
C9A C 1.2359(8) 0.1499(6) 0.1919(4) 0.061(2) Uani 1 1 d . . . . .
H9A1 H 1.186188 0.128832 0.166268 0.091 Uiso 1 1 calc R U . . .
H9A2 H 1.272665 0.094438 0.204368 0.091 Uiso 1 1 calc R U . . .
H9A3 H 1.278608 0.195065 0.173396 0.091 Uiso 1 1 calc R U . . .
C8A C 0.9379(7) 0.4431(7) 0.3179(4) 0.063(2) Uani 1 1 d . . . . .
H8A1 H 0.907638 0.391216 0.338558 0.094 Uiso 1 1 calc R U . . .
H8A2 H 0.888986 0.488822 0.306105 0.094 Uiso 1 1 calc R U . . .
H8A3 H 0.984605 0.475696 0.341275 0.094 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
S1A C1A 1.759(6) . ?
S1A C3A 1.764(6) . ?
S3B C4B 1.752(4) . ?
S3B C5B 1.757(6) . ?
S2A C3A 1.757(6) . ?
S2A C2A 1.770(6) . ?
S1B C3B 1.753(4) . ?
S1B C1B 1.761(5) . ?
S5A C1A 1.750(7) . ?
S5A C4A 1.826(7) . ?
S6A C2A 1.752(6) . ?
S6A C5A 1.830(7) . ?
S5B C1B 1.749(5) . ?
S5B C9B 1.822(7) . ?
S6B C5B 1.744(6) . ?
S6B C6B 1.826(6) . ?
C3B C4B 1.358(10) . ?
C3B S1B 1.753(4) 7_556 ?
C1A C2A 1.340(8) . ?
C6B C6B 1.527(14) 7_556 ?
C6B C7B 1.533(11) . ?
C6B H6B 0.9800 . ?
C4B S3B 1.752(4) 7_556 ?
C1B C1B 1.338(11) 7_556 ?
C9B C10B 1.516(12) . ?
C9B C9B 1.529(15) 7_556 ?
C9B H9B 0.9800 . ?
C5A C7A 1.521(10) . ?
C5A C4A 1.527(10) . ?
C5A H5A 0.9800 . ?
C3A C3A 1.312(11) 8_775 ?
C5B C5B 1.348(13) 7_556 ?
C4A C6A 1.531(10) . ?
C4A H4A 0.9800 . ?
C7A C9A 1.522(11) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C6A C8A 1.520(12) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7B C8B 1.506(12) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C11B C10B 1.506(12) . ?
C11B H11A 0.9600 . ?
C11B H11B 0.9600 . ?
C11B H11C 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C10B H10A 0.9700 . ?
C10B H10B 0.9700 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?

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
C1A S1A C3A 95.5(3) . . ?
C4B S3B C5B 95.1(3) . . ?
C3A S2A C2A 95.4(3) . . ?
C3B S1B C1B 95.2(3) . . ?
C1A S5A C4A 100.6(3) . . ?
C2A S6A C5A 99.9(3) . . ?
C1B S5B C9B 100.3(3) . . ?
C5B S6B C6B 100.5(3) . . ?
C4B C3B S1B 122.6(2) . 7_556 ?
C4B C3B S1B 122.6(2) . . ?
S1B C3B S1B 114.9(4) 7_556 . ?
C2A C1A S5A 128.9(5) . . ?
C2A C1A S1A 117.4(5) . . ?
S5A C1A S1A 113.6(3) . . ?
C6B C6B C7B 114.0(7) 7_556 . ?
C6B C6B S6B 111.7(5) 7_556 . ?
C7B C6B S6B 112.4(5) . . ?
C6B C6B H6B 106.0 7_556 . ?
C7B C6B H6B 106.0 . . ?
S6B C6B H6B 106.0 . . ?
C3B C4B S3B 122.4(2) . . ?
C3B C4B S3B 122.4(2) . 7_556 ?
S3B C4B S3B 115.2(4) . 7_556 ?
C1B C1B S5B 128.99(19) 7_556 . ?
C1B C1B S1B 117.32(18) 7_556 . ?
S5B C1B S1B 113.7(3) . . ?
C1A C2A S6A 128.8(5) . . ?
C1A C2A S2A 117.2(5) . . ?
S6A C2A S2A 113.9(3) . . ?
C10B C9B C9B 112.6(8) . 7_556 ?
C10B C9B S5B 112.8(6) . . ?
C9B C9B S5B 112.1(5) 7_556 . ?
C10B C9B H9B 106.2 . . ?
C9B C9B H9B 106.2 7_556 . ?
S5B C9B H9B 106.2 . . ?
C7A C5A C4A 113.2(6) . . ?
C7A C5A S6A 112.8(5) . . ?
C4A C5A S6A 111.6(5) . . ?
C7A C5A H5A 106.2 . . ?
C4A C5A H5A 106.2 . . ?
S6A C5A H5A 106.2 . . ?
C3A C3A S2A 122.6(6) 8_775 . ?
C3A C3A S1A 123.0(6) 8_775 . ?
S2A C3A S1A 114.4(3) . . ?
C5B C5B S6B 128.8(2) 7_556 . ?
C5B C5B S3B 117.3(2) 7_556 . ?
S6B C5B S3B 113.9(4) . . ?
C5A C4A C6A 115.2(6) . . ?
C5A C4A S5A 112.1(5) . . ?
C6A C4A S5A 110.9(5) . . ?
C5A C4A H4A 106.0 . . ?
C6A C4A H4A 106.0 . . ?
S5A C4A H4A 106.0 . . ?
C5A C7A C9A 115.2(6) . . ?
C5A C7A H7A1 108.5 . . ?
C9A C7A H7A1 108.5 . . ?
C5A C7A H7A2 108.5 . . ?
C9A C7A H7A2 108.5 . . ?
H7A1 C7A H7A2 107.5 . . ?
C8A C6A C4A 115.6(7) . . ?
C8A C6A H6A1 108.4 . . ?
C4A C6A H6A1 108.4 . . ?
C8A C6A H6A2 108.4 . . ?
C4A C6A H6A2 108.4 . . ?
H6A1 C6A H6A2 107.4 . . ?
C8B C7B C6B 114.8(6) . . ?
C8B C7B H7B1 108.6 . . ?
C6B C7B H7B1 108.6 . . ?
C8B C7B H7B2 108.6 . . ?
C6B C7B H7B2 108.6 . . ?
H7B1 C7B H7B2 107.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C11B C10B C9B 114.6(7) . . ?
C11B C10B H10A 108.6 . . ?
C9B C10B H10A 108.6 . . ?
C11B C10B H10B 108.6 . . ?
C9B C10B H10B 108.6 . . ?
H10A C10B H10B 107.6 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?

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
C1B S1B C3B C4B -179.8(3) . . . . ?
C1B S1B C3B S1B 0.2(3) . . . 7_556 ?
C4A S5A C1A C2A -15.6(10) . . . . ?
C4A S5A C1A S1A 168.6(4) . . . . ?
C3A S1A C1A C2A 4.1(8) . . . . ?
C3A S1A C1A S5A -179.6(4) . . . . ?
C5B S6B C6B C6B -50.8(6) . . . 7_556 ?
C5B S6B C6B C7B 78.9(6) . . . . ?
S1B C3B C4B S3B 176.63(13) 7_556 . . . ?
S1B C3B C4B S3B -3.37(13) . . . . ?
S1B C3B C4B S3B -3.37(13) 7_556 . . 7_556 ?
S1B C3B C4B S3B 176.63(13) . . . 7_556 ?
C5B S3B C4B C3B 179.8(3) . . . . ?
C5B S3B C4B S3B -0.2(3) . . . 7_556 ?
C9B S5B C1B C1B 15.5(13) . . . 7_556 ?
C9B S5B C1B S1B -166.0(5) . . . . ?
C3B S1B C1B C1B -0.8(10) . . . 7_556 ?
C3B S1B C1B S5B -179.5(4) . . . . ?
S5A C1A C2A S6A 4.8(14) . . . . ?
S1A C1A C2A S6A -179.6(4) . . . . ?
S5A C1A C2A S2A -177.9(4) . . . . ?
S1A C1A C2A S2A -2.2(11) . . . . ?
C5A S6A C2A C1A -18.9(10) . . . . ?
C5A S6A C2A S2A 163.7(4) . . . . ?
C3A S2A C2A C1A -0.9(8) . . . . ?
C3A S2A C2A S6A 176.9(4) . . . . ?
C1B S5B C9B C10B 77.8(6) . . . . ?
C1B S5B C9B C9B -50.6(7) . . . 7_556 ?
C2A S6A C5A C7A -76.0(5) . . . . ?
C2A S6A C5A C4A 52.7(6) . . . . ?
C2A S2A C3A C3A -178.5(3) . . . 8_775 ?
C2A S2A C3A S1A 3.6(4) . . . . ?
C1A S1A C3A C3A 177.6(3) . . . 8_775 ?
C1A S1A C3A S2A -4.5(4) . . . . ?
C6B S6B C5B C5B 14.6(13) . . . 7_556 ?
C6B S6B C5B S3B -165.1(5) . . . . ?
C4B S3B C5B C5B 0.7(10) . . . 7_556 ?
C4B S3B C5B S6B -179.5(4) . . . . ?
C7A C5A C4A C6A -177.6(6) . . . . ?
S6A C5A C4A C6A 53.9(7) . . . . ?
C7A C5A C4A S5A 54.3(7) . . . . ?
S6A C5A C4A S5A -74.2(6) . . . . ?
C1A S5A C4A C5A 49.8(6) . . . . ?
C1A S5A C4A C6A -80.6(5) . . . . ?
C4A C5A C7A C9A 180.0(6) . . . . ?
S6A C5A C7A C9A -52.1(8) . . . . ?
C5A C4A C6A C8A 175.2(7) . . . . ?
S5A C4A C6A C8A -56.1(8) . . . . ?
C6B C6B C7B C8B -177.5(5) 7_556 . . . ?
S6B C6B C7B C8B 54.1(8) . . . . ?
C9B C9B C10B C11B -178.1(6) 7_556 . . . ?
S5B C9B C10B C11B 53.8(9) . . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT035_shelx               
;
PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !  
RESPONSE: The compound is a racemate, so it contains equal
amounts of both enantiomers.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01019 Ang.  
RESPONSE: The crystals were relatively weakly diffracting at high theta.
However, the precision on C-C bonds is reasonably good.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2179919'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H12 S4'
_chemical_formula_weight         248.43

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   6.1944(3)
_cell_length_b                   11.0828(5)
_cell_length_c                   16.5640(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.272(4)
_cell_angle_gamma                90
_cell_volume                     1136.25(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    294.73(10)
_cell_measurement_reflns_used    2371
_cell_measurement_theta_min      4.7640
_cell_measurement_theta_max      71.7080

_exptl_crystal_description       Black
_exptl_crystal_colour            Plates
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.286
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4430
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.802
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2169
_reflns_number_gt                1892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+2.8222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2169
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1696
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.75829(18) 0.02301(11) 0.41437(8) 0.0598(4) Uani 1 1 d . . . . .
S4 S 0.4170(2) 0.31750(17) 0.29756(12) 0.1045(7) Uani 1 1 d . . . . .
S2 S 0.35272(19) 0.15689(12) 0.43842(8) 0.0670(4) Uani 1 1 d . . . . .
S3 S 0.8712(3) 0.15440(19) 0.26993(11) 0.1147(8) Uani 1 1 d . . . . .
C2 C 0.6849(7) 0.1334(4) 0.3442(3) 0.0519(10) Uani 1 1 d . . . . .
C1 C 0.5013(7) 0.1937(4) 0.3551(3) 0.0545(11) Uani 1 1 d . . . . .
C4 C 0.8183(8) 0.3058(5) 0.2294(3) 0.0644(13) Uani 1 1 d . . . . .
H4 H 0.959882 0.344980 0.228005 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5222(7) 0.0371(4) 0.4693(3) 0.0485(9) Uani 1 1 d . . . . .
C5 C 0.6847(8) 0.3849(5) 0.2826(4) 0.0744(16) Uani 1 1 d . . . . .
H5 H 0.657592 0.459460 0.252018 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7994(11) 0.4229(6) 0.3616(4) 0.0849(18) Uani 1 1 d . . . . .
H7A H 0.821870 0.351853 0.395068 0.102 Uiso 1 1 calc R U . . .
H7B H 0.940554 0.454616 0.349617 0.102 Uiso 1 1 calc R U . . .
C6 C 0.7356(13) 0.2990(7) 0.1418(4) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.591912 0.264038 0.140535 0.126 Uiso 1 1 calc R U . . .
H6B H 0.722013 0.380612 0.120993 0.126 Uiso 1 1 calc R U . . .
C8 C 0.8703(17) 0.2284(8) 0.0862(4) 0.126(3) Uani 1 1 d . . . . .
H8A H 1.019565 0.249522 0.095438 0.189 Uiso 1 1 calc R U . . .
H8B H 0.826752 0.246429 0.031244 0.189 Uiso 1 1 calc R U . . .
H8C H 0.851536 0.143784 0.096070 0.189 Uiso 1 1 calc R U . . .
C9 C 0.6815(17) 0.5165(10) 0.4097(6) 0.154(4) Uani 1 1 d . . . . .
H9A H 0.664151 0.588878 0.378209 0.232 Uiso 1 1 calc R U . . .
H9B H 0.763438 0.534062 0.458647 0.232 Uiso 1 1 calc R U . . .
H9C H 0.541992 0.485972 0.422580 0.232 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
S1 C2 1.735(4) . ?
S1 C3 1.760(4) . ?
S4 C1 1.739(4) . ?
S4 C5 1.844(5) . ?
S2 C1 1.737(4) . ?
S2 C3 1.756(4) . ?
S3 C2 1.736(4) . ?
S3 C4 1.832(5) . ?
C2 C1 1.338(6) . ?
C4 C5 1.513(8) . ?
C4 C6 1.522(8) . ?
C3 C3 1.345(8) 3_656 ?
C5 C7 1.524(9) . ?
C7 C9 1.513(10) . ?
C6 C8 1.489(11) . ?

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
C2 S1 C3 94.7(2) . . ?
C1 S4 C5 98.1(2) . . ?
C1 S2 C3 94.6(2) . . ?
C2 S3 C4 105.6(2) . . ?
C1 C2 S1 117.6(3) . . ?
C1 C2 S3 128.4(3) . . ?
S1 C2 S3 113.9(2) . . ?
C2 C1 S2 118.0(3) . . ?
C2 C1 S4 124.0(3) . . ?
S2 C1 S4 117.6(3) . . ?
C5 C4 C6 114.4(5) . . ?
C5 C4 S3 114.3(3) . . ?
C6 C4 S3 110.7(5) . . ?
C3 C3 S2 123.0(4) 3_656 . ?
C3 C3 S1 122.4(5) 3_656 . ?
S2 C3 S1 114.6(2) . . ?
C4 C5 C7 114.4(4) . . ?
C4 C5 S4 111.1(4) . . ?
C7 C5 S4 112.8(4) . . ?
C9 C7 C5 115.0(7) . . ?
C8 C6 C4 116.1(6) . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.075


# start Validation Reply Form
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S3 Check 
RESPONSE: Atom S3 is not ideally shaped compared to the other atoms, however, this
does not indicate an incorrect atom-type assignment.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2179917'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 S8'
_chemical_formula_weight         496.85

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.2148(4)
_cell_length_b                   10.2029(4)
_cell_length_c                   13.8985(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.622(5)
_cell_angle_gamma                90
_cell_volume                     1162.57(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293.00(10)
_cell_measurement_reflns_used    5067
_cell_measurement_theta_min      3.1600
_cell_measurement_theta_max      71.8760

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    7.121
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8116
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.186
_diffrn_reflns_theta_max         71.894
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             4211
_reflns_number_gt                3896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_max     0.873
_reflns_Friedel_fraction_full    0.897

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.03(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4211
_refine_ls_number_parameters     239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S5 S -0.42515(17) -0.13734(13) -0.54331(10) 0.0496(3) Uani 1 1 d . . . . .
S3 S -0.24582(16) -0.20325(12) -0.35739(10) 0.0476(3) Uani 1 1 d . . . . .
S2 S -0.29369(17) -0.50879(13) -0.13852(10) 0.0493(3) Uani 1 1 d . . . . .
S6 S -0.76650(16) -0.26055(13) -0.42827(11) 0.0497(3) Uani 1 1 d . . . . .
S1 S -0.00701(18) -0.41130(14) -0.23351(12) 0.0554(4) Uani 1 1 d . . . . .
S4 S -0.52863(18) -0.31215(15) -0.26602(10) 0.0545(3) Uani 1 1 d . . . . .
S8 S -0.1478(2) -0.75824(16) -0.07315(14) 0.0646(4) Uani 1 1 d . . . . .
S7 S 0.1939(2) -0.64845(18) -0.19066(13) 0.0674(5) Uani 1 1 d . . . . .
C5 C -0.4346(6) -0.2027(5) -0.4269(4) 0.0413(10) Uani 1 1 d . . . . .
C8 C -0.7637(7) -0.1450(5) -0.5291(4) 0.0485(12) Uani 1 1 d . . . . .
H8 H -0.867490 -0.156310 -0.566961 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1916(8) -0.7504(6) -0.0823(5) 0.0594(15) Uani 1 1 d . . . . .
H13 H 0.288995 -0.805835 -0.082602 0.071 Uiso 1 1 calc R U . . .
C3 C -0.2183(7) -0.4008(5) -0.2241(4) 0.0454(11) Uani 1 1 d . . . . .
C1 C 0.0071(7) -0.5699(5) -0.1826(4) 0.0497(12) Uani 1 1 d . . . . .
C6 C -0.5643(7) -0.2497(5) -0.3843(4) 0.0450(11) Uani 1 1 d . . . . .
C7 C -0.6281(7) -0.1795(5) -0.5968(4) 0.0488(12) Uani 1 1 d . . . . .
H7 H -0.646449 -0.123818 -0.653899 0.059 Uiso 1 1 calc R U . . .
C9 C -0.6384(8) -0.3206(6) -0.6325(5) 0.0578(14) Uani 1 1 d . . . . .
H9A H -0.750329 -0.339172 -0.654758 0.069 Uiso 1 1 calc R U . . .
H9B H -0.610060 -0.378655 -0.578794 0.069 Uiso 1 1 calc R U . . .
C12 C -0.9157(11) 0.0412(8) -0.4500(7) 0.081(2) Uani 1 1 d . . . . .
H12A H -1.008013 0.021158 -0.493388 0.121 Uiso 1 1 calc R U . . .
H12B H -0.910937 0.134027 -0.438987 0.121 Uiso 1 1 calc R U . . .
H12C H -0.926398 -0.003394 -0.389941 0.121 Uiso 1 1 calc R U . . .
C11 C -0.5282(10) -0.3512(8) -0.7137(6) 0.0714(18) Uani 1 1 d . . . . .
H11A H -0.555957 -0.294989 -0.767610 0.107 Uiso 1 1 calc R U . . .
H11B H -0.542693 -0.441014 -0.732908 0.107 Uiso 1 1 calc R U . . .
H11C H -0.416536 -0.336869 -0.691596 0.107 Uiso 1 1 calc R U . . .
C16 C 0.0315(12) -0.9369(8) -0.1717(6) 0.077(2) Uani 1 1 d . . . . .
H16A H -0.071571 -0.983213 -0.171396 0.092 Uiso 1 1 calc R U . . .
H16B H 0.030628 -0.885957 -0.230665 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1687(12) -1.0361(8) -0.1717(7) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.267566 -0.992971 -0.187165 0.137 Uiso 1 1 calc R U . . .
H18B H 0.141784 -1.102720 -0.218816 0.137 Uiso 1 1 calc R U . . .
H18C H 0.183751 -1.075540 -0.109029 0.137 Uiso 1 1 calc R U . . .
C4 C -0.3157(7) -0.3171(5) -0.2740(4) 0.0463(11) Uani 1 1 d . . . . .
C2 C -0.1231(7) -0.6144(5) -0.1396(4) 0.0493(12) Uani 1 1 d . . . . .
C10 C -0.7599(8) -0.0036(6) -0.4942(5) 0.0610(15) Uani 1 1 d . . . . .
H10A H -0.739834 0.053087 -0.548225 0.073 Uiso 1 1 calc R U . . .
H10B H -0.669241 0.006727 -0.446610 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2115(9) -0.6688(7) 0.0099(5) 0.0641(16) Uani 1 1 d . . . . .
H15A H 0.129217 -0.600540 0.006811 0.077 Uiso 1 1 calc R U . . .
H15B H 0.190689 -0.724825 0.064158 0.077 Uiso 1 1 calc R U . . .
C14 C 0.0459(9) -0.8444(6) -0.0862(5) 0.0590(15) Uani 1 1 d . . . . .
H14 H 0.061957 -0.900393 -0.029087 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3778(12) -0.6052(13) 0.0290(9) 0.105(3) Uani 1 1 d . . . . .
H17A H 0.461173 -0.671016 0.028543 0.157 Uiso 1 1 calc R U . . .
H17B H 0.382412 -0.562712 0.090740 0.157 Uiso 1 1 calc R U . . .
H17C H 0.394675 -0.541527 -0.020285 0.157 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
S5 C5 1.756(5) . ?
S5 C7 1.833(6) . ?
S3 C4 1.763(6) . ?
S3 C5 1.775(5) . ?
S2 C3 1.762(6) . ?
S2 C2 1.769(6) . ?
S6 C6 1.737(6) . ?
S6 C8 1.832(5) . ?
S1 C3 1.753(6) . ?
S1 C1 1.767(5) . ?
S4 C4 1.761(6) . ?
S4 C6 1.770(6) . ?
S8 C2 1.753(5) . ?
S8 C14 1.837(7) . ?
S7 C1 1.741(6) . ?
S7 C13 1.831(6) . ?
C5 C6 1.341(8) . ?
C8 C10 1.521(8) . ?
C8 C7 1.544(9) . ?
C8 H8 0.9800 . ?
C13 C15 1.528(10) . ?
C13 C14 1.532(10) . ?
C13 H13 0.9800 . ?
C3 C4 1.334(7) . ?
C1 C2 1.337(9) . ?
C7 C9 1.523(8) . ?
C7 H7 0.9800 . ?
C9 C11 1.522(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C10 1.525(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 C18 1.515(11) . ?
C16 C14 1.517(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C17 1.520(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C5 S5 C7 101.1(2) . . ?
C4 S3 C5 92.9(2) . . ?
C3 S2 C2 93.6(3) . . ?
C6 S6 C8 99.8(3) . . ?
C3 S1 C1 93.8(3) . . ?
C4 S4 C6 93.4(3) . . ?
C2 S8 C14 102.6(3) . . ?
C1 S7 C13 98.8(3) . . ?
C6 C5 S5 128.8(4) . . ?
C6 C5 S3 116.7(4) . . ?
S5 C5 S3 114.5(3) . . ?
C10 C8 C7 114.2(5) . . ?
C10 C8 S6 111.5(4) . . ?
C7 C8 S6 111.3(4) . . ?
C10 C8 H8 106.4 . . ?
C7 C8 H8 106.4 . . ?
S6 C8 H8 106.4 . . ?
C15 C13 C14 114.4(5) . . ?
C15 C13 S7 112.0(5) . . ?
C14 C13 S7 112.0(5) . . ?
C15 C13 H13 105.9 . . ?
C14 C13 H13 105.9 . . ?
S7 C13 H13 105.9 . . ?
C4 C3 S1 124.4(4) . . ?
C4 C3 S2 121.8(5) . . ?
S1 C3 S2 113.8(3) . . ?
C2 C1 S7 127.3(4) . . ?
C2 C1 S1 117.1(4) . . ?
S7 C1 S1 115.6(3) . . ?
C5 C6 S6 129.5(4) . . ?
C5 C6 S4 116.7(4) . . ?
S6 C6 S4 113.8(3) . . ?
C9 C7 C8 112.8(5) . . ?
C9 C7 S5 112.6(4) . . ?
C8 C7 S5 111.8(4) . . ?
C9 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
S5 C7 H7 106.3 . . ?
C7 C9 C11 114.3(6) . . ?
C7 C9 H9A 108.7 . . ?
C11 C9 H9A 108.7 . . ?
C7 C9 H9B 108.7 . . ?
C11 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C16 C14 113.2(7) . . ?
C18 C16 H16A 108.9 . . ?
C14 C16 H16A 108.9 . . ?
C18 C16 H16B 108.9 . . ?
C14 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 S4 123.4(4) . . ?
C3 C4 S3 123.7(5) . . ?
S4 C4 S3 112.9(3) . . ?
C1 C2 S8 130.0(4) . . ?
C1 C2 S2 117.0(4) . . ?
S8 C2 S2 112.8(3) . . ?
C8 C10 C12 114.3(6) . . ?
C8 C10 H10A 108.7 . . ?
C12 C10 H10A 108.7 . . ?
C8 C10 H10B 108.7 . . ?
C12 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C17 C15 C13 115.2(7) . . ?
C17 C15 H15A 108.5 . . ?
C13 C15 H15A 108.5 . . ?
C17 C15 H15B 108.5 . . ?
C13 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C14 C13 116.1(6) . . ?
C16 C14 S8 110.5(5) . . ?
C13 C14 S8 112.1(4) . . ?
C16 C14 H14 105.8 . . ?
C13 C14 H14 105.8 . . ?
S8 C14 H14 105.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
C7 S5 C5 C6 -10.3(6) . . . . ?
C7 S5 C5 S3 170.8(3) . . . . ?
C4 S3 C5 C6 17.6(4) . . . . ?
C4 S3 C5 S5 -163.3(3) . . . . ?
C6 S6 C8 C10 -75.1(5) . . . . ?
C6 S6 C8 C7 53.7(4) . . . . ?
C1 S7 C13 C15 -69.9(5) . . . . ?
C1 S7 C13 C14 60.1(5) . . . . ?
C1 S1 C3 C4 -161.0(5) . . . . ?
C1 S1 C3 S2 20.8(3) . . . . ?
C2 S2 C3 C4 160.9(5) . . . . ?
C2 S2 C3 S1 -20.9(3) . . . . ?
C13 S7 C1 C2 -26.6(7) . . . . ?
C13 S7 C1 S1 151.0(4) . . . . ?
C3 S1 C1 C2 -12.5(5) . . . . ?
C3 S1 C1 S7 169.7(4) . . . . ?
S5 C5 C6 S6 -0.8(8) . . . . ?
S3 C5 C6 S6 178.2(3) . . . . ?
S5 C5 C6 S4 178.6(3) . . . . ?
S3 C5 C6 S4 -2.5(6) . . . . ?
C8 S6 C6 C5 -17.4(6) . . . . ?
C8 S6 C6 S4 163.3(3) . . . . ?
C4 S4 C6 C5 -14.1(5) . . . . ?
C4 S4 C6 S6 165.4(3) . . . . ?
C10 C8 C7 C9 -178.4(5) . . . . ?
S6 C8 C7 C9 54.2(6) . . . . ?
C10 C8 C7 S5 53.5(6) . . . . ?
S6 C8 C7 S5 -73.9(4) . . . . ?
C5 S5 C7 C9 -81.3(5) . . . . ?
C5 S5 C7 C8 46.9(4) . . . . ?
C8 C7 C9 C11 169.0(6) . . . . ?
S5 C7 C9 C11 -63.3(7) . . . . ?
S1 C3 C4 S4 177.9(3) . . . . ?
S2 C3 C4 S4 -4.1(6) . . . . ?
S1 C3 C4 S3 -0.2(7) . . . . ?
S2 C3 C4 S3 177.8(3) . . . . ?
C6 S4 C4 C3 -152.6(5) . . . . ?
C6 S4 C4 S3 25.7(3) . . . . ?
C5 S3 C4 C3 151.7(5) . . . . ?
C5 S3 C4 S4 -26.6(3) . . . . ?
S7 C1 C2 S8 3.7(10) . . . . ?
S1 C1 C2 S8 -173.9(4) . . . . ?
S7 C1 C2 S2 177.3(4) . . . . ?
S1 C1 C2 S2 -0.2(7) . . . . ?
C14 S8 C2 C1 -5.4(7) . . . . ?
C14 S8 C2 S2 -179.2(4) . . . . ?
C3 S2 C2 C1 12.8(5) . . . . ?
C3 S2 C2 S8 -172.5(3) . . . . ?
C7 C8 C10 C12 164.7(6) . . . . ?
S6 C8 C10 C12 -68.0(7) . . . . ?
C14 C13 C15 C17 163.2(7) . . . . ?
S7 C13 C15 C17 -68.0(8) . . . . ?
C18 C16 C14 C13 66.1(9) . . . . ?
C18 C16 C14 S8 -164.8(6) . . . . ?
C15 C13 C14 C16 -174.0(6) . . . . ?
S7 C13 C14 C16 57.2(6) . . . . ?
C15 C13 C14 S8 57.7(6) . . . . ?
S7 C13 C14 S8 -71.1(5) . . . . ?
C2 S8 C14 C16 -92.4(5) . . . . ?
C2 S8 C14 C13 38.8(5) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.071


# start Validation Reply Form
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: There is a reasonably small number of such reflections.
We preferred to leave them in the refinement
rather to remove them.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2179914'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_date             2022-04-14T15:10:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C12 H14 S6, F6 P'
_chemical_formula_sum            'C12 H14 F6 P S6'
_chemical_formula_weight         495.56

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.1638(4)
_cell_length_b                   15.558(3)
_cell_length_c                   16.203(3)
_cell_angle_alpha                68.670(10)
_cell_angle_beta                 88.608(8)
_cell_angle_gamma                87.047(8)
_cell_volume                     1914.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6081
_cell_measurement_theta_min      3.628
_cell_measurement_theta_max      27.011

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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             1004

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

_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_number            30103
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_max         27.011
_diffrn_reflns_theta_full        27.011
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.789
_reflns_Friedel_fraction_full    0.585
_reflns_Friedel_fraction_max     0.585
_reflns_Friedel_coverage         0.589
_reflns_number_total             13201
_reflns_number_gt                9280
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_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)+(0.0432P)²+2.2050P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13201
_refine_ls_number_parameters     922
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.102
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration rmad
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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
C1A C 0.0675(12) 0.7195(7) 0.7019(6) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.026308 0.680328 0.755753 0.062 Uiso 1 1 calc R U . . .
C1B C 0.1693(12) 0.4905(7) 0.2438(6) 0.053(2) Uani 1 1 d . . . . .
H1B H 0.20815 0.483736 0.191925 0.063 Uiso 1 1 calc R U . . .
C1C C 0.9502(12) 0.2033(6) 0.7037(6) 0.049(2) Uani 1 1 d . . . . .
H1C H 1.00186 0.164475 0.755268 0.059 Uiso 1 1 calc R U . . .
C1D C 0.8143(13) -0.0095(6) 0.2311(6) 0.051(2) Uani 1 1 d . . . . .
H1D H 0.785119 -0.016914 0.179014 0.061 Uiso 1 1 calc R U . . .
C2A C 0.1668(12) 0.7851(8) 0.6987(6) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.198673 0.79394 0.749646 0.071 Uiso 1 1 calc R U . . .
C2B C 0.0493(13) 0.5523(6) 0.2419(6) 0.054(3) Uani 1 1 d . . . . .
H2B H 0.00176 0.591088 0.189036 0.065 Uiso 1 1 calc R U . . .
C2C C 0.8254(12) 0.2618(6) 0.7065(6) 0.048(2) Uani 1 1 d . . . . .
H2C H 0.787504 0.265369 0.759779 0.058 Uiso 1 1 calc R U . . .
C2D C 0.9201(13) 0.0542(6) 0.2299(6) 0.049(2) Uani 1 1 d . . . . .
H2D H 0.967246 0.092677 0.177504 0.059 Uiso 1 1 calc R U . . .
C3A C 0.1329(10) 0.7961(5) 0.5394(5) 0.0367(19) Uani 1 1 d . . . . .
C3B C 0.1285(10) 0.4730(5) 0.4046(6) 0.0368(19) Uani 1 1 d . . . . .
C3C C 0.8636(10) 0.2850(5) 0.5431(5) 0.0347(19) Uani 1 1 d . . . . .
C3D C 0.8376(10) -0.0260(5) 0.3911(5) 0.0336(18) Uani 1 1 d . . . . .
C4A C 0.1472(10) 0.8203(5) 0.4478(5) 0.0366(19) Uani 1 1 d . . . . .
C4B C 0.1397(10) 0.4480(5) 0.4969(5) 0.0363(19) Uani 1 1 d . . . . .
C4C C 0.8463(9) 0.3128(5) 0.4519(5) 0.0308(18) Uani 1 1 d . . . . .
C4D C 0.8138(10) -0.0518(5) 0.4828(5) 0.0340(19) Uani 1 1 d . . . . .
C5A C 0.1313(10) 0.8211(5) 0.2895(5) 0.039(2) Uani 1 1 d . . . . .
C5B C 0.2363(10) 0.3800(6) 0.6581(5) 0.036(2) Uani 1 1 d . . . . .
C5C C 0.8634(10) 0.3287(6) 0.2898(6) 0.039(2) Uani 1 1 d . . . . .
C5D C 0.7151(10) -0.1286(5) 0.6434(5) 0.038(2) Uani 1 1 d . . . . .
C6A C 0.2458(11) 0.8835(6) 0.2862(5) 0.042(2) Uani 1 1 d . . . . .
C6B C 0.1082(10) 0.4390(5) 0.6568(5) 0.0343(19) Uani 1 1 d . . . . .
C6C C 0.7431(10) 0.3919(5) 0.2927(5) 0.0330(18) Uani 1 1 d . . . . .
C6D C 0.8010(11) -0.0590(5) 0.6428(5) 0.038(2) Uani 1 1 d . . . . .
C7A C 0.1897(12) 0.8522(6) 0.1071(5) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.201197 0.812017 0.072489 0.067 Uiso 1 1 calc R U . . .
C7B C 0.3243(10) 0.3861(6) 0.8169(5) 0.046(2) Uani 1 1 d . . . . .
H7B H 0.379956 0.352333 0.873169 0.055 Uiso 1 1 calc R U . . .
C7C C 0.7331(10) 0.3371(6) 0.1336(5) 0.045(2) Uani 1 1 d . . . . .
H7C H 0.755743 0.329348 0.076967 0.054 Uiso 1 1 calc R U . . .
C7D C 0.6376(12) -0.1680(6) 0.8232(5) 0.051(2) Uani 1 1 d . . . . .
H7D H 0.539281 -0.185585 0.860261 0.061 Uiso 1 1 calc R U . . .
C8A C 0.3614(12) 0.8613(7) 0.1358(6) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.423837 0.889171 0.080866 0.071 Uiso 1 1 calc R U . . .
C8B C 0.1462(10) 0.3951(5) 0.8396(5) 0.0412(19) Uani 1 1 d . . . . .
H8B H 0.143348 0.429049 0.880056 0.049 Uiso 1 1 calc R U . . .
C8C C 0.6848(10) 0.4410(5) 0.1100(5) 0.0436(19) Uani 1 1 d . . . . .
H8C H 0.585199 0.452121 0.074391 0.052 Uiso 1 1 calc R U . . .
C8D C 0.6364(14) -0.0636(6) 0.7905(6) 0.060(3) Uani 1 1 d . . . . .
H8D H 0.63814 -0.048275 0.84402 0.072 Uiso 1 1 calc R U . . .
C9A C 0.1046(13) 0.9417(7) 0.0470(6) 0.076(3) Uani 1 1 d . . . . .
H9A1 H 0.112382 0.988569 0.07295 0.091 Uiso 1 1 calc R U . . .
H9A2 H -0.01066 0.931774 0.042676 0.091 Uiso 1 1 calc R U . . .
C9B C 0.4062(12) 0.4784(7) 0.7773(7) 0.062(3) Uani 1 1 d . . . . .
H9B1 H 0.361845 0.511295 0.718561 0.074 Uiso 1 1 calc R U . . .
H9B2 H 0.376889 0.514926 0.813283 0.074 Uiso 1 1 calc R U . . .
C9C C 0.6032(13) 0.2683(7) 0.1798(7) 0.067(3) Uani 1 1 d . . . . .
H9C1 H 0.646298 0.206265 0.189019 0.08 Uiso 1 1 calc R U . . .
H9C2 H 0.578627 0.271752 0.237413 0.08 Uiso 1 1 calc R U . . .
C9D C 0.7789(13) -0.2213(6) 0.8802(6) 0.063(3) Uani 1 1 d . . . . .
H9D1 H 0.880916 -0.203056 0.848029 0.076 Uiso 1 1 calc R U . . .
H9D2 H 0.768848 -0.286699 0.892946 0.076 Uiso 1 1 calc R U . . .
C10A C 0.4492(15) 0.7671(9) 0.1849(8) 0.083(3) Uani 1 1 d . . . . .
H10E H 0.396834 0.73914 0.242204 0.1 Uiso 1 1 calc R U . . .
H10F H 0.434123 0.727357 0.151637 0.1 Uiso 1 1 calc R U . . .
C10B C 0.0650(11) 0.3035(6) 0.8909(5) 0.053(2) Uani 1 1 d . . . . .
H10C H -0.052154 0.315658 0.894562 0.064 Uiso 1 1 calc R U . . .
H10D H 0.081599 0.262456 0.85819 0.064 Uiso 1 1 calc R U . . .
C10C C 0.8066(12) 0.5068(6) 0.0515(6) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.773406 0.569044 0.047351 0.068 Uiso 1 1 calc R U . . .
H10B H 0.913101 0.491796 0.079756 0.068 Uiso 1 1 calc R U . . .
C10D C 0.4807(19) -0.0135(8) 0.7403(8) 0.088(4) Uani 1 1 d . . . . .
H10G H 0.482877 -0.020829 0.683381 0.106 Uiso 1 1 calc R U . . .
H10H H 0.387286 -0.045935 0.772898 0.106 Uiso 1 1 calc R U . . .
C11A C 0.1804(19) 0.9761(10) -0.0454(8) 0.115(5) Uani 1 1 d . . . . .
H11J H 0.293354 0.988571 -0.041593 0.172 Uiso 1 1 calc R U . . .
H11K H 0.122088 1.031608 -0.081763 0.172 Uiso 1 1 calc R U . . .
H11L H 0.173627 0.929672 -0.07111 0.172 Uiso 1 1 calc R U . . .
C11B C 0.5916(13) 0.4722(9) 0.7699(8) 0.088(4) Uani 1 1 d . . . . .
H11D H 0.636758 0.433549 0.826048 0.133 Uiso 1 1 calc R U . . .
H11E H 0.633214 0.532867 0.752917 0.133 Uiso 1 1 calc R U . . .
H11F H 0.622167 0.446257 0.725947 0.133 Uiso 1 1 calc R U . . .
C11C C 0.4469(14) 0.2870(9) 0.1265(9) 0.095(4) Uani 1 1 d . . . . .
H11G H 0.392822 0.343188 0.126835 0.143 Uiso 1 1 calc R U . . .
H11H H 0.375757 0.236704 0.152353 0.143 Uiso 1 1 calc R U . . .
H11I H 0.47286 0.29302 0.066643 0.143 Uiso 1 1 calc R U . . .
C11D C 0.7842(18) -0.2040(9) 0.9687(8) 0.099(4) Uani 1 1 d . . . . .
H11A H 0.816625 -0.142198 0.957039 0.148 Uiso 1 1 calc R U . . .
H11B H 0.861906 -0.247216 1.007801 0.148 Uiso 1 1 calc R U . . .
H11C H 0.677491 -0.211895 0.995853 0.148 Uiso 1 1 calc R U . . .
C12A C 0.6243(16) 0.7702(10) 0.1985(8) 0.106(4) Uani 1 1 d . . . . .
H12D H 0.671675 0.814713 0.146688 0.16 Uiso 1 1 calc R U . . .
H12E H 0.676172 0.710423 0.209021 0.16 Uiso 1 1 calc R U . . .
H12F H 0.640507 0.787641 0.248684 0.16 Uiso 1 1 calc R U . . .
C12B C 0.1323(17) 0.2550(9) 0.9847(8) 0.093(4) Uani 1 1 d . . . . .
H12A H 0.23109 0.219661 0.98238 0.14 Uiso 1 1 calc R U . . .
H12B H 0.052308 0.214566 1.020891 0.14 Uiso 1 1 calc R U . . .
H12C H 0.15574 0.300325 1.009592 0.14 Uiso 1 1 calc R U . . .
C12C C 0.8233(16) 0.5055(8) -0.0384(7) 0.076(3) Uani 1 1 d . . . . .
H12G H 0.864789 0.445607 -0.035461 0.114 Uiso 1 1 calc R U . . .
H12H H 0.898016 0.551291 -0.072032 0.114 Uiso 1 1 calc R U . . .
H12I H 0.718117 0.518848 -0.066678 0.114 Uiso 1 1 calc R U . . .
C12D C 0.449(3) 0.0844(10) 0.7237(10) 0.159(8) Uani 1 1 d . . . . .
H12J H 0.442793 0.093846 0.779062 0.239 Uiso 1 1 calc R U . . .
H12K H 0.346452 0.104714 0.69305 0.239 Uiso 1 1 calc R U . . .
H12L H 0.535618 0.119061 0.688067 0.239 Uiso 1 1 calc R U . . .
F1 F 0.6760(13) 0.0116(5) 1.0211(7) 0.134(3) Uani 1 1 d . . . . .
F2 F 0.7979(17) 0.1149(8) 0.9020(6) 0.196(6) Uani 1 1 d . . . . .
F3 F 0.532(2) 0.1090(11) 0.9102(9) 0.244(8) Uani 1 1 d . . . . .
F4 F 0.5311(14) 0.1236(7) 1.0345(8) 0.179(5) Uani 1 1 d . . . . .
F5 F 0.7949(15) 0.1291(8) 1.0282(7) 0.178(5) Uani 1 1 d . . . . .
F6 F 0.6504(13) 0.2249(5) 0.9135(6) 0.143(3) Uani 1 1 d . . . . .
F7 F 0.2821(12) 0.5311(5) 1.0108(7) 0.139(3) Uani 1 1 d . . . . .
F8 F 0.4137(13) 0.6315(9) 1.0433(7) 0.173(5) Uani 1 1 d . . . . .
F9 F 0.1412(9) 0.6448(6) 1.0385(5) 0.112(3) Uani 1 1 d . . . . .
F10 F 0.1541(11) 0.6369(8) 0.9046(5) 0.149(4) Uani 1 1 d . . . . .
F11 F 0.4249(10) 0.6363(6) 0.9043(6) 0.121(3) Uani 1 1 d . . . . .
F12 F 0.2794(14) 0.7455(5) 0.9338(8) 0.166(5) Uani 1 1 d . . . . .
F13 F 0.4893(12) 1.0583(7) 0.5184(5) 0.173(5) Uani 1 1 d . . . . .
F14 F 0.4615(14) 1.0793(6) 0.3796(7) 0.153(4) Uani 1 1 d . . . . .
F15 F 0.5943(11) 1.1749(8) 0.4065(6) 0.158(4) Uani 1 1 d . . . . .
F16 F 0.3551(15) 1.1979(7) 0.4873(6) 0.166(4) Uani 1 1 d . . . . .
F17 F 0.2477(9) 1.0990(7) 0.4554(8) 0.165(4) Uani 1 1 d . . . . .
F18 F 0.3467(12) 1.2127(7) 0.3515(5) 0.170(5) Uani 1 1 d . . . . .
F19A F 0.360(3) 0.620(2) 0.4630(17) 0.135(6) Uani 0.408(7) 1 d . . P . .
F19B F 0.416(2) 0.6214(15) 0.4131(11) 0.135(6) Uani 0.592(7) 1 d . . P . .
F20A F 0.538(4) 0.5846(17) 0.4086(17) 0.134(5) Uani 0.408(7) 1 d . U P . .
F20B F 0.680(2) 0.6188(12) 0.4223(11) 0.134(5) Uani 0.592(7) 1 d . . P . .
F21 F 0.5170(14) 0.7294(4) 0.4280(7) 0.161(4) Uani 1 1 d . . . . .
F22 F 0.5492(13) 0.5233(4) 0.5403(7) 0.156(4) Uani 1 1 d . . . . .
F23A F 0.470(2) 0.6756(15) 0.5546(14) 0.118(5) Uani 0.408(7) 1 d . . P . .
F23B F 0.3726(17) 0.6140(10) 0.5360(10) 0.118(5) Uani 0.592(7) 1 d . . P . .
F24A F 0.718(3) 0.6527(15) 0.4692(17) 0.122(4) Uani 0.408(7) 1 d . U P . .
F24B F 0.6602(17) 0.6315(9) 0.5567(10) 0.122(4) Uani 0.592(7) 1 d . . P . .
P1 P 0.6650(4) 0.1190(2) 0.96903(18) 0.0599(7) Uani 1 1 d . . . . .
P2 P 0.2839(3) 0.63816(19) 0.97248(18) 0.0567(7) Uani 1 1 d . . . . .
P3 P 0.4234(3) 1.13683(16) 0.43801(17) 0.0498(6) Uani 1 1 d . . . . .
P4 P 0.5373(3) 0.62621(17) 0.4858(2) 0.0566(7) Uani 1 1 d . . . . .
S1A S 0.0165(3) 0.70825(15) 0.60425(15) 0.0482(6) Uani 1 1 d . . . . .
S1B S 0.2504(3) 0.42328(17) 0.34547(16) 0.0499(6) Uani 1 1 d . . . . .
S1C S 1.0116(3) 0.20233(14) 0.60196(14) 0.0414(5) Uani 1 1 d . . . . .
S1D S 0.7352(3) -0.07630(16) 0.33055(15) 0.0453(6) Uani 1 1 d . . . . .
S2A S 0.2337(3) 0.85337(18) 0.59542(15) 0.0525(6) Uani 1 1 d . . . . .
S2B S -0.0135(3) 0.55696(14) 0.34280(15) 0.0474(6) Uani 1 1 d . . . . .
S2C S 0.7396(3) 0.32894(16) 0.60814(14) 0.0444(5) Uani 1 1 d . . . . .
S2D S 0.9639(3) 0.06069(14) 0.33121(15) 0.0469(6) Uani 1 1 d . . . . .
S3A S 0.0433(3) 0.76363(14) 0.39230(14) 0.0407(5) Uani 1 1 d . . . . .
S3B S 0.2863(3) 0.36828(14) 0.55751(14) 0.0387(5) Uani 1 1 d . . . . .
S3C S 0.9588(3) 0.26350(13) 0.38865(13) 0.0369(5) Uani 1 1 d . . . . .
S3D S 0.6961(3) -0.14235(14) 0.54162(13) 0.0378(5) Uani 1 1 d . . . . .
S4A S 0.2802(3) 0.90081(15) 0.38395(14) 0.0438(5) Uani 1 1 d . . . . .
S4B S 0.0143(3) 0.49774(13) 0.55522(13) 0.0366(5) Uani 1 1 d . . . . .
S4C S 0.7012(2) 0.39696(14) 0.39706(13) 0.0374(5) Uani 1 1 d . . . . .
S4D S 0.8944(3) 0.00737(14) 0.54217(13) 0.0425(5) Uani 1 1 d . . . . .
S5A S 0.0576(3) 0.79223(18) 0.20298(16) 0.0589(7) Uani 1 1 d . . . . .
S5B S 0.3577(3) 0.31450(16) 0.74832(15) 0.0495(6) Uani 1 1 d . . . . .
S5C S 0.9290(3) 0.30795(15) 0.19447(14) 0.0438(5) Uani 1 1 d . . . . .
S5D S 0.6114(3) -0.20880(16) 0.73007(15) 0.0521(6) Uani 1 1 d . . . . .
S6A S 0.3631(3) 0.94447(18) 0.19343(15) 0.0588(7) Uani 1 1 d . . . . .
S6B S 0.0224(3) 0.46650(16) 0.74461(15) 0.0485(6) Uani 1 1 d . . . . .
S6C S 0.6240(3) 0.46873(16) 0.20765(15) 0.0522(6) Uani 1 1 d . . . . .
S6D S 0.8260(4) -0.02050(18) 0.73069(16) 0.0737(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1A C2A 1.322(13) . ?
C1A S1A 1.717(9) . ?
C1A H1A 0.93 . ?
C1B C2B 1.330(13) . ?
C1B S1B 1.725(10) . ?
C1B H1B 0.93 . ?
C1C C2C 1.342(13) . ?
C1C S1C 1.716(9) . ?
C1C H1C 0.93 . ?
C1D C2D 1.343(13) . ?
C1D S1D 1.701(9) . ?
C1D H1D 0.93 . ?
C2A S2A 1.717(10) . ?
C2A H2A 0.93 . ?
C2B S2B 1.726(9) . ?
C2B H2B 0.93 . ?
C2C S2C 1.700(9) . ?
C2C H2C 0.93 . ?
C2D S2D 1.728(9) . ?
C2D H2D 0.93 . ?
C3A C4A 1.397(11) . ?
C3A S1A 1.708(8) . ?
C3A S2A 1.730(8) . ?
C3B C4B 1.405(11) . ?
C3B S1B 1.709(9) . ?
C3B S2B 1.733(8) . ?
C3C C4C 1.388(10) . ?
C3C S2C 1.733(8) . ?
C3C S1C 1.740(8) . ?
C3D C4D 1.401(11) . ?
C3D S1D 1.715(8) . ?
C3D S2D 1.722(9) . ?
C4A S4A 1.720(9) . ?
C4A S3A 1.730(8) . ?
C4B S4B 1.716(8) . ?
C4B S3B 1.719(8) . ?
C4C S3C 1.714(8) . ?
C4C S4C 1.719(8) . ?
C4D S3D 1.713(8) . ?
C4D S4D 1.716(8) . ?
C5A C6A 1.368(11) . ?
C5A S3A 1.736(9) . ?
C5A S5A 1.748(8) . ?
C5B C6B 1.352(11) . ?
C5B S3B 1.742(8) . ?
C5B S5B 1.743(9) . ?
C5C C6C 1.366(11) . ?
C5C S3C 1.731(9) . ?
C5C S5C 1.755(8) . ?
C5D C6D 1.317(11) . ?
C5D S5D 1.738(9) . ?
C5D S3D 1.750(8) . ?
C6A S4A 1.732(8) . ?
C6A S6A 1.750(9) . ?
C6B S4B 1.740(8) . ?
C6B S6B 1.749(8) . ?
C6C S6C 1.738(8) . ?
C6C S4C 1.746(8) . ?
C6D S6D 1.754(8) . ?
C6D S4D 1.761(8) . ?
C7A C8A 1.517(13) . ?
C7A C9A 1.522(12) . ?
C7A S5A 1.847(9) . ?
C7A H7A 0.98 . ?
C7B C8B 1.503(11) . ?
C7B C9B 1.526(13) . ?
C7B S5B 1.845(8) . ?
C7B H7B 0.98 . ?
C7C C9C 1.524(13) . ?
C7C C8C 1.552(11) . ?
C7C S5C 1.847(8) . ?
C7C H7C 0.98 . ?
C7D C9D 1.505(12) . ?
C7D C8D 1.514(12) . ?
C7D S5D 1.857(8) . ?
C7D H7D 0.98 . ?
C8A C10A 1.538(15) . ?
C8A S6A 1.851(10) . ?
C8A H8A 0.98 . ?
C8B C10B 1.539(11) . ?
C8B S6B 1.827(8) . ?
C8B H8B 0.98 . ?
C8C C10C 1.512(12) . ?
C8C S6C 1.836(8) . ?
C8C H8C 0.98 . ?
C8D C10D 1.541(16) . ?
C8D S6D 1.829(11) . ?
C8D H8D 0.98 . ?
C9A C11A 1.522(15) . ?
C9A H9A1 0.97 . ?
C9A H9A2 0.97 . ?
C9B C11B 1.516(14) . ?
C9B H9B1 0.97 . ?
C9B H9B2 0.97 . ?
C9C C11C 1.514(15) . ?
C9C H9C1 0.97 . ?
C9C H9C2 0.97 . ?
C9D C11D 1.554(14) . ?
C9D H9D1 0.97 . ?
C9D H9D2 0.97 . ?
C10A C12A 1.458(16) . ?
C10A H10E 0.97 . ?
C10A H10F 0.97 . ?
C10B C12B 1.531(13) . ?
C10B H10C 0.97 . ?
C10B H10D 0.97 . ?
C10C C12C 1.469(13) . ?
C10C H10A 0.97 . ?
C10C H10B 0.97 . ?
C10D C12D 1.457(17) . ?
C10D H10G 0.97 . ?
C10D H10H 0.97 . ?
C11A H11J 0.96 . ?
C11A H11K 0.96 . ?
C11A H11L 0.96 . ?
C11B H11D 0.96 . ?
C11B H11E 0.96 . ?
C11B H11F 0.96 . ?
C11C H11G 0.96 . ?
C11C H11H 0.96 . ?
C11C H11I 0.96 . ?
C11D H11A 0.96 . ?
C11D H11B 0.96 . ?
C11D H11C 0.96 . ?
C12A H12D 0.96 . ?
C12A H12E 0.96 . ?
C12A H12F 0.96 . ?
C12B H12A 0.96 . ?
C12B H12B 0.96 . ?
C12B H12C 0.96 . ?
C12C H12G 0.96 . ?
C12C H12H 0.96 . ?
C12C H12I 0.96 . ?
C12D H12J 0.96 . ?
C12D H12K 0.96 . ?
C12D H12L 0.96 . ?
F1 P1 1.573(8) . ?
F2 P1 1.532(9) . ?
F3 P1 1.510(9) . ?
F4 P1 1.522(9) . ?
F5 P1 1.498(8) . ?
F6 P1 1.563(8) . ?
F7 P2 1.552(8) . ?
F8 P2 1.552(8) . ?
F9 P2 1.587(7) . ?
F10 P2 1.551(8) . ?
F11 P2 1.581(8) . ?
F12 P2 1.554(8) . ?
F13 P3 1.512(7) . ?
F14 P3 1.538(8) . ?
F15 P3 1.545(8) . ?
F16 P3 1.526(7) . ?
F17 P3 1.559(8) . ?
F18 P3 1.585(8) . ?
F19A F19B 0.91(3) . ?
F19A F23B 1.16(3) . ?
F19A P4 1.52(3) . ?
F19B F20A 1.13(3) . ?
F19B P4 1.581(16) . ?
F20A F20B 1.36(3) . ?
F20A P4 1.60(2) . ?
F20B F24A 1.13(2) . ?
F20B P4 1.563(14) . ?
F21 P4 1.539(7) . ?
F22 P4 1.520(7) . ?
F23A F23B 1.40(3) . ?
F23A P4 1.64(2) . ?
F23A F24B 1.66(2) . ?
F23B P4 1.538(12) . ?
F24A F24B 1.41(3) . ?
F24A P4 1.54(2) . ?
F24B P4 1.570(12) . ?

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
C2A C1A S1A 118.3(8) . . ?
C2A C1A H1A 120.8 . . ?
S1A C1A H1A 120.8 . . ?
C2B C1B S1B 117.8(7) . . ?
C2B C1B H1B 121.1 . . ?
S1B C1B H1B 121.1 . . ?
C2C C1C S1C 118.0(7) . . ?
C2C C1C H1C 121 . . ?
S1C C1C H1C 121 . . ?
C2D C1D S1D 118.1(7) . . ?
C2D C1D H1D 121 . . ?
S1D C1D H1D 121 . . ?
C1A C2A S2A 116.5(8) . . ?
C1A C2A H2A 121.7 . . ?
S2A C2A H2A 121.7 . . ?
C1B C2B S2B 116.6(8) . . ?
C1B C2B H2B 121.7 . . ?
S2B C2B H2B 121.7 . . ?
C1C C2C S2C 116.9(7) . . ?
C1C C2C H2C 121.5 . . ?
S2C C2C H2C 121.5 . . ?
C1D C2D S2D 116.2(7) . . ?
C1D C2D H2D 121.9 . . ?
S2D C2D H2D 121.9 . . ?
C4A C3A S1A 122.8(6) . . ?
C4A C3A S2A 122.0(6) . . ?
S1A C3A S2A 115.2(5) . . ?
C4B C3B S1B 123.2(6) . . ?
C4B C3B S2B 121.5(6) . . ?
S1B C3B S2B 115.3(5) . . ?
C4C C3C S2C 123.1(6) . . ?
C4C C3C S1C 122.7(6) . . ?
S2C C3C S1C 114.2(5) . . ?
C4D C3D S1D 121.6(6) . . ?
C4D C3D S2D 122.8(6) . . ?
S1D C3D S2D 115.5(5) . . ?
C3A C4A S4A 122.8(6) . . ?
C3A C4A S3A 121.5(6) . . ?
S4A C4A S3A 115.5(5) . . ?
C3B C4B S4B 122.5(6) . . ?
C3B C4B S3B 121.6(6) . . ?
S4B C4B S3B 115.9(5) . . ?
C3C C4C S3C 123.2(6) . . ?
C3C C4C S4C 120.6(6) . . ?
S3C C4C S4C 116.2(4) . . ?
C3D C4D S3D 121.7(6) . . ?
C3D C4D S4D 122.3(6) . . ?
S3D C4D S4D 115.9(5) . . ?
C6A C5A S3A 116.6(6) . . ?
C6A C5A S5A 128.6(7) . . ?
S3A C5A S5A 114.8(5) . . ?
C6B C5B S3B 116.0(6) . . ?
C6B C5B S5B 127.8(6) . . ?
S3B C5B S5B 116.2(5) . . ?
C6C C5C S3C 117.1(6) . . ?
C6C C5C S5C 125.5(6) . . ?
S3C C5C S5C 117.4(5) . . ?
C6D C5D S5D 130.0(6) . . ?
C6D C5D S3D 116.1(7) . . ?
S5D C5D S3D 113.9(4) . . ?
C5A C6A S4A 116.4(7) . . ?
C5A C6A S6A 126.0(7) . . ?
S4A C6A S6A 117.6(5) . . ?
C5B C6B S4B 117.2(6) . . ?
C5B C6B S6B 128.6(6) . . ?
S4B C6B S6B 114.2(5) . . ?
C5C C6C S6C 129.7(6) . . ?
C5C C6C S4C 115.8(6) . . ?
S6C C6C S4C 114.5(5) . . ?
C5D C6D S6D 127.1(7) . . ?
C5D C6D S4D 117.7(6) . . ?
S6D C6D S4D 115.2(4) . . ?
C8A C7A C9A 115.3(8) . . ?
C8A C7A S5A 111.6(6) . . ?
C9A C7A S5A 110.6(7) . . ?
C8A C7A H7A 106.2 . . ?
C9A C7A H7A 106.2 . . ?
S5A C7A H7A 106.2 . . ?
C8B C7B C9B 113.7(7) . . ?
C8B C7B S5B 112.0(5) . . ?
C9B C7B S5B 112.2(6) . . ?
C8B C7B H7B 106.1 . . ?
C9B C7B H7B 106.1 . . ?
S5B C7B H7B 106.1 . . ?
C9C C7C C8C 117.0(8) . . ?
C9C C7C S5C 111.7(6) . . ?
C8C C7C S5C 110.0(5) . . ?
C9C C7C H7C 105.8 . . ?
C8C C7C H7C 105.8 . . ?
S5C C7C H7C 105.8 . . ?
C9D C7D C8D 117.7(8) . . ?
C9D C7D S5D 109.9(6) . . ?
C8D C7D S5D 111.1(6) . . ?
C9D C7D H7D 105.8 . . ?
C8D C7D H7D 105.8 . . ?
S5D C7D H7D 105.8 . . ?
C7A C8A C10A 112.5(9) . . ?
C7A C8A S6A 111.5(7) . . ?
C10A C8A S6A 115.0(7) . . ?
C7A C8A H8A 105.6 . . ?
C10A C8A H8A 105.6 . . ?
S6A C8A H8A 105.6 . . ?
C7B C8B C10B 115.3(7) . . ?
C7B C8B S6B 113.3(6) . . ?
C10B C8B S6B 111.2(5) . . ?
C7B C8B H8B 105.3 . . ?
C10B C8B H8B 105.3 . . ?
S6B C8B H8B 105.3 . . ?
C10C C8C C7C 114.9(7) . . ?
C10C C8C S6C 112.6(6) . . ?
C7C C8C S6C 112.7(5) . . ?
C10C C8C H8C 105.2 . . ?
C7C C8C H8C 105.2 . . ?
S6C C8C H8C 105.2 . . ?
C7D C8D C10D 115.1(9) . . ?
C7D C8D S6D 111.1(7) . . ?
C10D C8D S6D 113.2(8) . . ?
C7D C8D H8D 105.5 . . ?
C10D C8D H8D 105.5 . . ?
S6D C8D H8D 105.5 . . ?
C7A C9A C11A 111.8(10) . . ?
C7A C9A H9A1 109.3 . . ?
C11A C9A H9A1 109.3 . . ?
C7A C9A H9A2 109.3 . . ?
C11A C9A H9A2 109.3 . . ?
H9A1 C9A H9A2 107.9 . . ?
C11B C9B C7B 115.4(9) . . ?
C11B C9B H9B1 108.4 . . ?
C7B C9B H9B1 108.4 . . ?
C11B C9B H9B2 108.4 . . ?
C7B C9B H9B2 108.4 . . ?
H9B1 C9B H9B2 107.5 . . ?
C11C C9C C7C 112.0(9) . . ?
C11C C9C H9C1 109.2 . . ?
C7C C9C H9C1 109.2 . . ?
C11C C9C H9C2 109.2 . . ?
C7C C9C H9C2 109.2 . . ?
H9C1 C9C H9C2 107.9 . . ?
C7D C9D C11D 111.7(8) . . ?
C7D C9D H9D1 109.3 . . ?
C11D C9D H9D1 109.3 . . ?
C7D C9D H9D2 109.3 . . ?
C11D C9D H9D2 109.3 . . ?
H9D1 C9D H9D2 107.9 . . ?
C12A C10A C8A 115.1(11) . . ?
C12A C10A H10E 108.5 . . ?
C8A C10A H10E 108.5 . . ?
C12A C10A H10F 108.5 . . ?
C8A C10A H10F 108.5 . . ?
H10E C10A H10F 107.5 . . ?
C12B C10B C8B 113.3(8) . . ?
C12B C10B H10C 108.9 . . ?
C8B C10B H10C 108.9 . . ?
C12B C10B H10D 108.9 . . ?
C8B C10B H10D 108.9 . . ?
H10C C10B H10D 107.7 . . ?
C12C C10C C8C 114.7(8) . . ?
C12C C10C H10A 108.6 . . ?
C8C C10C H10A 108.6 . . ?
C12C C10C H10B 108.6 . . ?
C8C C10C H10B 108.6 . . ?
H10A C10C H10B 107.6 . . ?
C12D C10D C8D 119.8(13) . . ?
C12D C10D H10G 107.4 . . ?
C8D C10D H10G 107.4 . . ?
C12D C10D H10H 107.4 . . ?
C8D C10D H10H 107.4 . . ?
H10G C10D H10H 106.9 . . ?
C9A C11A H11J 109.5 . . ?
C9A C11A H11K 109.5 . . ?
H11J C11A H11K 109.5 . . ?
C9A C11A H11L 109.5 . . ?
H11J C11A H11L 109.5 . . ?
H11K C11A H11L 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9C C11C H11G 109.5 . . ?
C9C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C9C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
C9D C11D H11A 109.5 . . ?
C9D C11D H11B 109.5 . . ?
H11A C11D H11B 109.5 . . ?
C9D C11D H11C 109.5 . . ?
H11A C11D H11C 109.5 . . ?
H11B C11D H11C 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C10C C12C H12G 109.5 . . ?
C10C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C10C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C10D C12D H12J 109.5 . . ?
C10D C12D H12K 109.5 . . ?
H12J C12D H12K 109.5 . . ?
C10D C12D H12L 109.5 . . ?
H12J C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
F19B F19A F23B 145(4) . . ?
F19B F19A P4 77(2) . . ?
F23B F19A P4 68.6(14) . . ?
F19A F19B F20A 128(4) . . ?
F19A F19B P4 69(2) . . ?
F20A F19B P4 70.2(17) . . ?
F19B F20A F20B 120(2) . . ?
F19B F20A P4 68.1(14) . . ?
F20B F20A P4 63.1(13) . . ?
F24A F20B F20A 134(2) . . ?
F24A F20B P4 67.6(15) . . ?
F20A F20B P4 66.2(12) . . ?
F23B F23A P4 60.3(11) . . ?
F23B F23A F24B 104.7(15) . . ?
P4 F23A F24B 56.9(7) . . ?
F19A F23B F23A 119(2) . . ?
F19A F23B P4 66.9(14) . . ?
F23A F23B P4 67.6(10) . . ?
F20B F24A F24B 126(2) . . ?
F20B F24A P4 69.7(13) . . ?
F24B F24A P4 64.2(12) . . ?
F24A F24B P4 62.0(9) . . ?
F24A F24B F23A 109.2(14) . . ?
P4 F24B F23A 60.9(10) . . ?
F5 P1 F3 179.2(10) . . ?
F5 P1 F4 91.2(8) . . ?
F3 P1 F4 88.0(9) . . ?
F5 P1 F2 89.6(8) . . ?
F3 P1 F2 91.2(9) . . ?
F4 P1 F2 179.1(8) . . ?
F5 P1 F6 93.5(6) . . ?
F3 P1 F6 86.5(7) . . ?
F4 P1 F6 94.0(5) . . ?
F2 P1 F6 85.6(6) . . ?
F5 P1 F1 89.0(6) . . ?
F3 P1 F1 91.0(7) . . ?
F4 P1 F1 86.9(5) . . ?
F2 P1 F1 93.5(6) . . ?
F6 P1 F1 177.3(6) . . ?
F10 P2 F7 87.6(6) . . ?
F10 P2 F8 175.8(7) . . ?
F7 P2 F8 88.2(6) . . ?
F10 P2 F12 91.0(7) . . ?
F7 P2 F12 178.1(6) . . ?
F8 P2 F12 93.3(8) . . ?
F10 P2 F11 89.7(5) . . ?
F7 P2 F11 91.8(5) . . ?
F8 P2 F11 90.4(6) . . ?
F12 P2 F11 89.5(5) . . ?
F10 P2 F9 89.8(5) . . ?
F7 P2 F9 90.7(5) . . ?
F8 P2 F9 90.2(6) . . ?
F12 P2 F9 88.0(5) . . ?
F11 P2 F9 177.4(5) . . ?
F13 P3 F16 96.8(5) . . ?
F13 P3 F14 90.5(6) . . ?
F16 P3 F14 169.4(6) . . ?
F13 P3 F15 94.0(6) . . ?
F16 P3 F15 103.3(7) . . ?
F14 P3 F15 83.7(6) . . ?
F13 P3 F17 91.4(6) . . ?
F16 P3 F17 82.6(7) . . ?
F14 P3 F17 89.6(6) . . ?
F15 P3 F17 171.5(6) . . ?
F13 P3 F18 175.0(7) . . ?
F16 P3 F18 86.4(5) . . ?
F14 P3 F18 85.8(6) . . ?
F15 P3 F18 88.9(6) . . ?
F17 P3 F18 85.2(6) . . ?
F19A P4 F22 91.0(13) . . ?
F19A P4 F23B 44.5(10) . . ?
F22 P4 F23B 79.1(7) . . ?
F19A P4 F21 86.0(13) . . ?
F22 P4 F21 176.8(6) . . ?
F23B P4 F21 99.4(7) . . ?
F19A P4 F24A 157.4(13) . . ?
F22 P4 F24A 103.7(10) . . ?
F23B P4 F24A 154.7(12) . . ?
F21 P4 F24A 78.9(9) . . ?
F19A P4 F20B 120.7(13) . . ?
F22 P4 F20B 93.0(7) . . ?
F23B P4 F20B 162.3(11) . . ?
F21 P4 F20B 87.6(7) . . ?
F24A P4 F20B 42.6(9) . . ?
F19A P4 F24B 146.8(13) . . ?
F22 P4 F24B 83.3(6) . . ?
F23B P4 F24B 102.4(9) . . ?
F21 P4 F24B 99.8(7) . . ?
F24A P4 F24B 53.8(10) . . ?
F20B P4 F24B 92.3(9) . . ?
F19A P4 F19B 34.2(10) . . ?
F22 P4 F19B 97.1(9) . . ?
F23B P4 F19B 78.6(9) . . ?
F21 P4 F19B 79.8(9) . . ?
F24A P4 F19B 125.1(12) . . ?
F20B P4 F19B 86.7(10) . . ?
F24B P4 F19B 178.9(9) . . ?
F19A P4 F20A 72.2(14) . . ?
F22 P4 F20A 79.4(10) . . ?
F23B P4 F20A 111.8(12) . . ?
F21 P4 F20A 98.5(10) . . ?
F24A P4 F20A 93.4(14) . . ?
F20B P4 F20A 50.7(10) . . ?
F24B P4 F20A 137.6(12) . . ?
F19B P4 F20A 41.7(10) . . ?
F19A P4 F23A 88.3(14) . . ?
F22 P4 F23A 105.4(9) . . ?
F23B P4 F23A 52.1(9) . . ?
F21 P4 F23A 75.6(8) . . ?
F24A P4 F23A 103.8(13) . . ?
F20B P4 F23A 145.6(11) . . ?
F24B P4 F23A 62.2(10) . . ?
F19B P4 F23A 118.6(12) . . ?
F20A P4 F23A 160.1(13) . . ?
C3A S1A C1A 94.8(4) . . ?
C3B S1B C1B 95.2(5) . . ?
C1C S1C C3C 94.8(4) . . ?
C1D S1D C3D 95.2(4) . . ?
C2A S2A C3A 95.1(5) . . ?
C2B S2B C3B 95.2(5) . . ?
C2C S2C C3C 96.0(5) . . ?
C3D S2D C2D 95.0(4) . . ?
C4A S3A C5A 95.5(4) . . ?
C4B S3B C5B 95.6(4) . . ?
C4C S3C C5C 95.4(4) . . ?
C4D S3D C5D 95.7(4) . . ?
C4A S4A C6A 95.9(4) . . ?
C4B S4B C6B 95.2(4) . . ?
C4C S4C C6C 95.4(4) . . ?
C4D S4D C6D 94.5(4) . . ?
C5A S5A C7A 104.7(4) . . ?
C5B S5B C7B 98.7(4) . . ?
C5C S5C C7C 98.3(4) . . ?
C5D S5D C7D 102.9(4) . . ?
C6A S6A C8A 98.2(4) . . ?
C6B S6B C8B 103.4(4) . . ?
C6C S6C C8C 104.2(4) . . ?
C6D S6D C8D 97.6(4) . . ?


# start Validation Reply Form
_vrf_PLAT340_sad                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01409 Ang.  
RESPONSE: The crystals were relatively weakly diffracting at high theta.
However, the precision on C-C bonds is reasonably good.
;
_vrf_PLAT910_sad                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: Several badly measured low-order
 'outlier' reflections have been 'Omitted'
deliberately from the (final)
 least-squares refinement.
;
# end Validation Reply Form

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2179915'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H14 F4 N4 S6'
_chemical_formula_weight         626.75

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.65950(10)
_cell_length_b                   14.5463(2)
_cell_length_c                   22.7605(3)
_cell_angle_alpha                95.0790(10)
_cell_angle_beta                 99.5450(10)
_cell_angle_gamma                90.9950(10)
_cell_volume                     2489.66(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    149.9(5)
_cell_measurement_reflns_used    31913
_cell_measurement_theta_min      3.0140
_cell_measurement_theta_max      72.5450

_exptl_crystal_description       Black
_exptl_crystal_colour            plates
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.570
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.9(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42720
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             18170
_reflns_number_gt                17441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.845
_reflns_Friedel_fraction_full    0.874

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0986P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(12)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         18170
_refine_ls_number_parameters     1377
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S3C S 2.56718(14) -0.62406(8) 1.15216(5) 0.0208(2) Uani 1 1 d . . . . .
S3D S 2.49196(14) -0.97127(8) 1.06948(5) 0.0200(2) Uani 1 1 d . . . . .
S4D S 2.83326(14) -0.87654(8) 1.11136(5) 0.0200(2) Uani 1 1 d . . . . .
S2D S 2.69575(15) -0.80548(9) 1.23586(5) 0.0234(3) Uani 1 1 d . . . . .
S2C S 2.35958(15) -0.79106(9) 0.98662(5) 0.0225(2) Uani 1 1 d . . . . .
S4A S 2.10031(17) -0.12904(9) 0.59757(6) 0.0269(3) Uani 1 1 d . . . . .
S6C S 2.07507(15) -0.65591(11) 1.21946(6) 0.0282(3) Uani 1 1 d . . . . .
S3A S 1.75580(17) -0.22285(11) 0.57867(6) 0.0320(3) Uani 1 1 d . . . . .
S1D S 2.35709(15) -0.89952(9) 1.18970(5) 0.0220(2) Uani 1 1 d . . . . .
S1C S 2.70177(15) -0.70054(8) 1.03151(5) 0.0211(2) Uani 1 1 d . . . . .
S4B S 2.36648(16) -0.37903(10) 0.64322(6) 0.0260(3) Uani 1 1 d . . . . .
S5D S 2.58069(15) -1.05309(9) 0.95602(5) 0.0248(3) Uani 1 1 d . . . . .
S5C S 2.47991(16) -0.53554(11) 1.26334(6) 0.0313(3) Uani 1 1 d . . . . .
S4C S 2.22780(14) -0.72143(9) 1.11231(5) 0.0212(2) Uani 1 1 d . . . . .
S6D S 2.98791(15) -0.93484(9) 1.00490(6) 0.0232(3) Uani 1 1 d . . . . .
S5B S 2.08978(17) -0.55875(10) 0.74208(6) 0.0287(3) Uani 1 1 d . . . . .
S6B S 2.50087(17) -0.43886(11) 0.76114(6) 0.0315(3) Uani 1 1 d . . . . .
S3B S 2.02841(16) -0.47978(9) 0.62592(6) 0.0264(3) Uani 1 1 d . . . . .
S2B S 2.26893(18) -0.30005(11) 0.51691(6) 0.0327(3) Uani 1 1 d . . . . .
S2A S 2.1978(2) -0.21470(10) 0.72509(6) 0.0338(3) Uani 1 1 d . . . . .
S5A S 1.63151(19) -0.15960(13) 0.46051(7) 0.0414(4) Uani 1 1 d . . . . .
S6A S 2.0480(2) -0.04577(12) 0.48309(7) 0.0382(3) Uani 1 1 d . . . . .
S1B S 1.9234(2) -0.39250(10) 0.49607(6) 0.0334(3) Uani 1 1 d . . . . .
S1A S 1.8528(2) -0.30826(11) 0.70476(7) 0.0375(3) Uani 1 1 d . . . . .
F2 F 2.2226(5) -0.3318(2) 1.22359(14) 0.0326(7) Uani 1 1 d . . . . .
F6 F 1.8417(5) -0.4404(2) 1.19513(15) 0.0319(7) Uani 1 1 d . . . . .
F1 F 2.1253(4) -0.0714(2) 1.11226(14) 0.0268(7) Uani 1 1 d . . . . .
F5 F 1.7499(5) -0.1800(2) 1.08390(16) 0.0345(8) Uani 1 1 d . . . . .
F8 F 1.9540(5) -0.5315(2) 1.10520(15) 0.0319(7) Uani 1 1 d . . . . .
N16 N 2.3272(7) -0.7890(4) 1.3918(2) 0.0366(12) Uani 1 1 d . . . . .
F11 F 2.5705(7) -0.6019(3) 1.63993(18) 0.0547(12) Uani 1 1 d . . . . .
F3 F 2.2437(4) -0.1605(2) 1.02269(13) 0.0266(6) Uani 1 1 d . . . . .
F4 F 2.3375(5) -0.4216(2) 1.13377(15) 0.0345(8) Uani 1 1 d . . . . .
F15 F 2.1746(6) -0.6930(3) 1.61226(16) 0.0472(11) Uani 1 1 d . . . . .
F7 F 1.8638(5) -0.2705(2) 0.99427(15) 0.0340(8) Uani 1 1 d . . . . .
F12 F 2.8540(7) -0.8168(3) 1.52213(17) 0.0520(11) Uani 1 1 d . . . . .
F9 F 2.6339(6) -0.7035(3) 1.72926(16) 0.0491(11) Uani 1 1 d . . . . .
F10 F 2.9181(6) -0.9181(3) 1.61146(18) 0.0480(10) Uani 1 1 d . . . . .
F13 F 2.2384(6) -0.7942(3) 1.70217(16) 0.0504(11) Uani 1 1 d . . . . .
F16 F 2.4570(6) -0.9092(3) 1.49504(17) 0.0519(12) Uani 1 1 d . . . . .
F14 F 2.5247(6) -1.0095(3) 1.58508(18) 0.0514(11) Uani 1 1 d . . . . .
N11 N 2.5461(9) -0.4848(4) 1.5327(3) 0.0458(14) Uani 1 1 d . . . . .
N15 N 2.1265(8) -0.5846(4) 1.5013(3) 0.0444(14) Uani 1 1 d . . . . .
C35 C 2.5983(8) -0.5585(5) 1.5317(3) 0.0319(13) Uani 1 1 d . . . . .
C3C C 2.4919(6) -0.7255(4) 1.0439(2) 0.0207(9) Uani 1 1 d . . . . .
N12 N 2.7211(7) -0.6930(4) 1.4191(2) 0.0360(12) Uani 1 1 d . . . . .
C41 C 2.2976(8) -0.8238(4) 1.6515(2) 0.0298(12) Uani 1 1 d . . . . .
C2B C 2.1333(9) -0.2862(5) 0.4502(3) 0.0391(15) Uani 1 1 d . . . . .
H2B H 2.169184 -0.250849 0.421967 0.047 Uiso 1 1 calc R U . . .
C16 C 1.7906(6) -0.3045(4) 1.1452(2) 0.0203(10) Uani 1 1 d . . . . .
C6 C 2.2283(6) -0.2869(4) 1.1742(2) 0.0228(10) Uani 1 1 d . . . . .
C20 C 1.9052(7) -0.4446(4) 1.0996(2) 0.0232(10) Uani 1 1 d . . . . .
C18 C 1.8473(6) -0.3967(4) 1.1458(2) 0.0230(10) Uani 1 1 d . . . . .
C2 C 2.1208(7) -0.1823(4) 1.2794(2) 0.0265(11) Uani 1 1 d . . . . .
C11 C 2.4310(7) -0.4356(4) 1.0277(2) 0.0255(11) Uani 1 1 d . . . . .
C10B C 2.5538(7) -0.4983(4) 0.8693(2) 0.0282(11) Uani 1 1 d . . . . .
H10A H 2.621871 -0.440386 0.877732 0.034 Uiso 1 1 calc R U . . .
H10B H 2.506404 -0.509749 0.905077 0.034 Uiso 1 1 calc R U . . .
C24 C 2.0257(6) -0.5502(4) 0.9957(2) 0.0247(11) Uani 1 1 d . . . . .
C14 C 1.7455(7) -0.2888(4) 1.2518(3) 0.0279(11) Uani 1 1 d . . . . .
C3D C 2.5678(6) -0.8716(3) 1.1780(2) 0.0199(9) Uani 1 1 d . . . . .
C7C C 2.1877(6) -0.6249(3) 1.2967(2) 0.0209(9) Uani 1 1 d . . . . .
H7C H 2.270862 -0.673211 1.308238 0.025 Uiso 1 1 calc R U . . .
C39 C 2.4287(7) -0.9611(4) 1.6980(2) 0.0264(11) Uani 1 1 d . . . . .
C40 C 2.3874(7) -0.9082(4) 1.6491(2) 0.0238(10) Uani 1 1 d . . . . .
C4 C 2.1694(6) -0.1961(4) 1.1740(2) 0.0204(10) Uani 1 1 d . . . . .
C34 C 2.6671(7) -0.6484(4) 1.5262(2) 0.0257(11) Uani 1 1 d . . . . .
C4A C 1.9564(7) -0.1999(4) 0.6237(2) 0.0252(10) Uani 1 1 d . . . . .
C21 C 1.9164(6) -0.4065(4) 1.0442(2) 0.0201(10) Uani 1 1 d . . . . .
C46 C 2.2788(7) -0.7405(4) 1.4990(2) 0.0235(10) Uani 1 1 d . . . . .
C1D C 2.3816(7) -0.8430(4) 1.2606(2) 0.0247(10) Uani 1 1 d . . . . .
H1D H 2.290379 -0.842491 1.282979 0.030 Uiso 1 1 calc R U . . .
C4D C 2.6248(6) -0.9024(4) 1.1252(2) 0.0212(10) Uani 1 1 d . . . . .
C36 C 2.7025(7) -0.6763(4) 1.4679(3) 0.0291(12) Uani 1 1 d . . . . .
C4C C 2.4349(6) -0.6943(3) 1.0970(2) 0.0187(9) Uani 1 1 d . . . . .
C2D C 2.5388(7) -0.7998(4) 1.2821(2) 0.0271(11) Uani 1 1 d . . . . .
H2D H 2.561618 -0.768285 1.320072 0.032 Uiso 1 1 calc R U . . .
C6B C 2.3311(7) -0.4444(4) 0.7004(2) 0.0234(10) Uani 1 1 d . . . . .
C5B C 2.1711(7) -0.4915(4) 0.6924(2) 0.0230(10) Uani 1 1 d . . . . .
C1B C 1.9741(9) -0.3288(4) 0.4410(2) 0.0354(14) Uani 1 1 d . . . . .
H1B H 1.893852 -0.324131 0.406009 0.042 Uiso 1 1 calc R U . . .
C30 C 2.8300(7) -0.8403(4) 1.6199(2) 0.0252(11) Uani 1 1 d . . . . .
C28 C 2.7812(6) -0.8162(4) 1.6765(2) 0.0218(10) Uani 1 1 d . . . . .
C8 C 2.2997(6) -0.2964(3) 1.0726(2) 0.0188(9) Uani 1 1 d . . . . .
C3A C 1.9990(8) -0.2364(4) 0.6792(2) 0.0285(11) Uani 1 1 d . . . . .
C9C C 2.0402(6) -0.6261(4) 1.3351(2) 0.0244(10) Uani 1 1 d . . . . .
H9C1 H 1.967765 -0.682098 1.323151 0.029 Uiso 1 1 calc R U . . .
H9C2 H 2.094302 -0.628148 1.376648 0.029 Uiso 1 1 calc R U . . .
C42 C 2.4352(7) -0.9323(4) 1.5925(3) 0.0287(12) Uani 1 1 d . . . . .
C9B C 2.2216(7) -0.6161(4) 0.8493(2) 0.0304(11) Uani 1 1 d . . . . .
H9B1 H 2.322213 -0.626417 0.879746 0.037 Uiso 1 1 calc R U . . .
H9B2 H 2.149798 -0.570312 0.866756 0.037 Uiso 1 1 calc R U . . .
C3B C 2.1231(7) -0.3709(4) 0.5429(2) 0.0247(10) Uani 1 1 d . . . . .
C5A C 1.7986(7) -0.1579(4) 0.5222(2) 0.0275(11) Uani 1 1 d . . . . .
C6D C 2.8063(6) -0.9395(3) 1.0416(2) 0.0194(9) Uani 1 1 d . . . . .
C1C C 2.6730(7) -0.7581(4) 0.9611(2) 0.0247(11) Uani 1 1 d . . . . .
H1C H 2.763679 -0.759955 0.938445 0.030 Uiso 1 1 calc R U . . .
C17 C 1.7984(7) -0.2669(4) 1.0907(2) 0.0241(11) Uani 1 1 d . . . . .
C10 C 2.3570(6) -0.3462(4) 1.0244(2) 0.0196(9) Uani 1 1 d . . . . .
C31 C 2.6619(8) -0.6780(4) 1.6325(3) 0.0303(12) Uani 1 1 d . . . . .
C45 C 2.3119(6) -0.7957(4) 1.5476(2) 0.0217(10) Uani 1 1 d . . . . .
C37 C 2.3859(7) -0.9352(4) 1.7558(3) 0.0276(11) Uani 1 1 d . . . . .
C48 C 2.3105(7) -0.7700(4) 1.4409(3) 0.0278(12) Uani 1 1 d . . . . .
N8 N 2.0616(7) -0.6264(4) 0.9915(2) 0.0322(11) Uani 1 1 d . . . . .
C22 C 1.9787(6) -0.4549(4) 0.9963(2) 0.0228(10) Uani 1 1 d . . . . .
C6A C 1.9598(7) -0.1140(4) 0.5308(2) 0.0271(11) Uani 1 1 d . . . . .
C2C C 2.5157(7) -0.8000(4) 0.9401(2) 0.0244(10) Uani 1 1 d . . . . .
H2C H 2.491609 -0.832237 0.902320 0.029 Uiso 1 1 calc R U . . .
C7 C 2.2404(6) -0.2046(4) 1.0725(2) 0.0186(9) Uani 1 1 d . . . . .
C26 C 2.9029(7) -0.9564(4) 1.7216(2) 0.0286(12) Uani 1 1 d . . . . .
C19 C 1.8587(6) -0.3145(4) 1.0433(2) 0.0215(10) Uani 1 1 d . . . . .
C5 C 2.1788(6) -0.1579(4) 1.1185(2) 0.0199(10) Uani 1 1 d . . . . .
C9 C 2.2896(7) -0.3344(4) 1.1282(2) 0.0234(10) Uani 1 1 d . . . . .
C8D C 2.9361(6) -1.0247(3) 0.9428(2) 0.0213(9) Uani 1 1 d . . . . .
H8D H 2.954893 -1.085640 0.957665 0.026 Uiso 1 1 calc R U . . .
C5C C 2.4093(6) -0.6079(4) 1.1989(2) 0.0208(10) Uani 1 1 d . . . . .
N6 N 1.7519(7) -0.3088(4) 1.2995(2) 0.0383(12) Uani 1 1 d . . . . .
C9D C 2.6945(7) -1.0809(4) 0.8514(2) 0.0265(11) Uani 1 1 d . . . . .
H9D1 H 2.574923 -1.067209 0.833529 0.032 Uiso 1 1 calc R U . . .
H9D2 H 2.772598 -1.063719 0.824426 0.032 Uiso 1 1 calc R U . . .
C3 C 2.1083(6) -0.1472(4) 1.2224(2) 0.0219(10) Uani 1 1 d . . . . .
C29 C 2.6951(8) -0.7318(4) 1.6787(2) 0.0282(12) Uani 1 1 d . . . . .
C15 C 1.7379(7) -0.2533(4) 1.1944(3) 0.0255(11) Uani 1 1 d . . . . .
C44 C 2.3988(8) -0.8800(4) 1.5456(3) 0.0301(12) Uani 1 1 d . . . . .
C7B C 2.2907(7) -0.5762(4) 0.7967(2) 0.0260(10) Uani 1 1 d . . . . .
H7B H 2.364907 -0.621307 0.778920 0.031 Uiso 1 1 calc R U . . .
C4B C 2.1658(7) -0.4066(4) 0.5981(2) 0.0262(11) Uani 1 1 d . . . . .
C5D C 2.6496(6) -0.9844(3) 1.0222(2) 0.0191(9) Uani 1 1 d . . . . .
C38 C 2.5053(7) -1.0496(4) 1.6942(3) 0.0301(12) Uani 1 1 d . . . . .
N2 N 2.1326(7) -0.2046(4) 1.3269(2) 0.0368(12) Uani 1 1 d . . . . .
C10C C 2.3728(7) -0.5045(4) 1.3693(2) 0.0273(11) Uani 1 1 d . . . . .
H10C H 2.279196 -0.502723 1.393330 0.033 Uiso 1 1 calc R U . . .
H10D H 2.453902 -0.551426 1.383253 0.033 Uiso 1 1 calc R U . . .
C6C C 2.2527(6) -0.6547(4) 1.1807(2) 0.0208(10) Uani 1 1 d . . . . .
C27 C 2.8128(7) -0.8720(4) 1.7246(2) 0.0239(10) Uani 1 1 d . . . . .
N13 N 2.3589(7) -0.9165(4) 1.8039(2) 0.0376(12) Uani 1 1 d . . . . .
C10D C 3.0763(7) -1.0043(4) 0.9032(2) 0.0277(11) Uani 1 1 d . . . . .
H10E H 3.028502 -0.960465 0.875449 0.033 Uiso 1 1 calc R U . . .
H10F H 3.180322 -0.975169 0.928609 0.033 Uiso 1 1 calc R U . . .
C32 C 2.7956(8) -0.7875(5) 1.5727(3) 0.0315(12) Uani 1 1 d . . . . .
C10A C 1.9489(11) 0.0017(6) 0.3731(3) 0.0494(17) Uani 1 1 d . . . . .
H10G H 2.075390 -0.002673 0.373805 0.059 Uiso 1 1 calc R U . . .
H10H H 1.890790 -0.015575 0.332329 0.059 Uiso 1 1 calc R U . . .
C11B C 2.1131(9) -0.7053(5) 0.8333(3) 0.0421(15) Uani 1 1 d . . . . .
H11A H 2.008441 -0.694976 0.805371 0.063 Uiso 1 1 calc R U . . .
H11B H 2.079974 -0.726408 0.868814 0.063 Uiso 1 1 calc R U . . .
H11C H 2.182091 -0.751074 0.815547 0.063 Uiso 1 1 calc R U . . .
C12 C 2.3632(7) -0.3109(4) 0.9683(2) 0.0217(10) Uani 1 1 d . . . . .
C43 C 2.2635(8) -0.7713(4) 1.6046(3) 0.0279(11) Uani 1 1 d . . . . .
C33 C 2.7083(6) -0.7025(4) 1.5757(2) 0.0236(10) Uani 1 1 d . . . . .
C12C C 2.4722(8) -0.4111(5) 1.3797(3) 0.0385(13) Uani 1 1 d . . . . .
H12A H 2.572169 -0.413817 1.359161 0.058 Uiso 1 1 calc R U . . .
H12B H 2.512483 -0.396368 1.421732 0.058 Uiso 1 1 calc R U . . .
H12C H 2.394538 -0.364366 1.364570 0.058 Uiso 1 1 calc R U . . .
C1 C 2.0504(7) -0.0555(4) 1.2223(2) 0.0232(10) Uani 1 1 d . . . . .
C12A C 1.9105(10) 0.1008(6) 0.3892(3) 0.0498(18) Uani 1 1 d . . . . .
H12D H 1.785024 0.107272 0.386574 0.075 Uiso 1 1 calc R U . . .
H12E H 1.953663 0.138906 0.362000 0.075 Uiso 1 1 calc R U . . .
H12F H 1.968383 0.119603 0.429296 0.075 Uiso 1 1 calc R U . . .
C25 C 2.7743(7) -0.8457(4) 1.7829(3) 0.0264(11) Uani 1 1 d . . . . .
C7A C 1.7006(9) -0.0636(6) 0.4219(3) 0.0474(17) Uani 1 1 d . . . . .
H7A H 1.683060 -0.004815 0.444402 0.057 Uiso 1 1 calc R U . . .
C8A C 1.8918(8) -0.0691(5) 0.4131(2) 0.0373(13) Uani 1 1 d . . . . .
H8A H 1.910933 -0.131240 0.395391 0.045 Uiso 1 1 calc R U . . .
C2A C 2.1476(10) -0.2802(4) 0.7802(3) 0.0420(16) Uani 1 1 d . . . . .
H2A H 2.228010 -0.285233 0.815057 0.050 Uiso 1 1 calc R U . . .
C13 C 1.6565(7) -0.1659(4) 1.1908(3) 0.0288(12) Uani 1 1 d . . . . .
C12B C 2.6770(7) -0.5748(4) 0.8565(2) 0.0313(12) Uani 1 1 d . . . . .
H12G H 2.609306 -0.631367 0.843976 0.047 Uiso 1 1 calc R U . . .
H12H H 2.760486 -0.582299 0.891976 0.047 Uiso 1 1 calc R U . . .
H12I H 2.739300 -0.559269 0.825217 0.047 Uiso 1 1 calc R U . . .
C8B C 2.3973(7) -0.4878(4) 0.8180(2) 0.0249(10) Uani 1 1 d . . . . .
H8B H 2.318010 -0.442074 0.832476 0.030 Uiso 1 1 calc R U . . .
C23 C 1.9832(7) -0.4193(4) 0.9405(2) 0.0255(11) Uani 1 1 d . . . . .
C47 C 2.1942(7) -0.6539(4) 1.5025(2) 0.0292(12) Uani 1 1 d . . . . .
C11C C 1.9213(8) -0.5440(5) 1.3306(3) 0.0414(15) Uani 1 1 d . . . . .
H11D H 1.991137 -0.488137 1.343179 0.062 Uiso 1 1 calc R U . . .
H11E H 1.833637 -0.549424 1.355880 0.062 Uiso 1 1 calc R U . . .
H11F H 1.863669 -0.542436 1.289923 0.062 Uiso 1 1 calc R U . . .
C11A C 1.443(2) -0.0219(9) 0.3508(10) 0.244(17) Uani 1 1 d . . . . .
H11G H 1.346202 -0.045575 0.367646 0.366 Uiso 1 1 calc R U . . .
H11H H 1.407106 -0.020213 0.308478 0.366 Uiso 1 1 calc R U . . .
H11I H 1.476034 0.039376 0.368973 0.366 Uiso 1 1 calc R U . . .
C12D C 3.1327(7) -1.0882(4) 0.8678(3) 0.0312(11) Uani 1 1 d . . . . .
H12J H 3.172995 -1.133831 0.894505 0.047 Uiso 1 1 calc R U . . .
H12K H 3.226952 -1.070750 0.847627 0.047 Uiso 1 1 calc R U . . .
H12L H 3.033862 -1.113217 0.838914 0.047 Uiso 1 1 calc R U . . .
C11D C 2.7033(8) -1.1849(5) 0.8551(3) 0.0370(13) Uani 1 1 d . . . . .
H11J H 2.819799 -1.199798 0.873836 0.056 Uiso 1 1 calc R U . . .
H11K H 2.677685 -1.216131 0.815548 0.056 Uiso 1 1 calc R U . . .
H11L H 2.617853 -1.204389 0.878328 0.056 Uiso 1 1 calc R U . . .
C8C C 2.2907(6) -0.5327(4) 1.3036(2) 0.0225(9) Uani 1 1 d . . . . .
H8C H 2.210437 -0.484887 1.289024 0.027 Uiso 1 1 calc R U . . .
C1A C 1.9894(11) -0.3230(5) 0.7707(3) 0.0442(17) Uani 1 1 d . . . . .
H1A H 1.954394 -0.359383 0.798537 0.053 Uiso 1 1 calc R U . . .
C9A C 1.5713(13) -0.0728(10) 0.3604(4) 0.088(4) Uani 1 1 d . . . . .
H9A1 H 1.642695 -0.064898 0.329641 0.106 Uiso 1 1 calc R U . . .
H9A2 H 1.524703 -0.135928 0.353910 0.106 Uiso 1 1 calc R U . . .
C7D C 2.7434(6) -1.0196(3) 0.9101(2) 0.0219(9) Uani 1 1 d . . . . .
H7D H 2.723046 -0.955439 0.901458 0.026 Uiso 1 1 calc R U . . .
N5 N 1.5899(7) -0.0965(4) 1.1921(3) 0.0408(13) Uani 1 1 d . . . . .
N4 N 2.4929(7) -0.5067(4) 1.0266(2) 0.0350(12) Uani 1 1 d . . . . .
N1 N 2.0077(6) 0.0203(4) 1.2271(2) 0.0307(10) Uani 1 1 d . . . . .
N7 N 1.9892(7) -0.3955(4) 0.8939(2) 0.0375(12) Uani 1 1 d . . . . .
N3 N 2.3692(6) -0.2897(4) 0.9212(2) 0.0319(11) Uani 1 1 d . . . . .
N9 N 2.7462(7) -0.8294(4) 1.8307(2) 0.0329(11) Uani 1 1 d . . . . .
N14 N 2.5656(8) -1.1216(4) 1.6931(3) 0.0414(13) Uani 1 1 d . . . . .
N10 N 2.9733(7) -1.0255(4) 1.7222(2) 0.0384(12) 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
S3C C4C 1.721(5) . ?
S3C C5C 1.744(5) . ?
S3D C4D 1.719(5) . ?
S3D C5D 1.748(5) . ?
S4D C4D 1.719(5) . ?
S4D C6D 1.740(5) . ?
S2D C3D 1.713(5) . ?
S2D C2D 1.723(5) . ?
S2C C3C 1.717(5) . ?
S2C C2C 1.724(5) . ?
S4A C4A 1.709(5) . ?
S4A C6A 1.744(5) . ?
S6C C6C 1.741(5) . ?
S6C C7C 1.840(5) . ?
S3A C4A 1.709(5) . ?
S3A C5A 1.732(6) . ?
S1D C1D 1.725(5) . ?
S1D C3D 1.726(5) . ?
S1C C3C 1.716(5) . ?
S1C C1C 1.720(6) . ?
S4B C4B 1.720(6) . ?
S4B C6B 1.731(5) . ?
S5D C5D 1.732(5) . ?
S5D C7D 1.840(5) . ?
S5C C5C 1.732(5) . ?
S5C C8C 1.839(5) . ?
S4C C4C 1.727(5) . ?
S4C C6C 1.740(5) . ?
S6D C6D 1.741(5) . ?
S6D C8D 1.825(5) . ?
S5B C5B 1.742(5) . ?
S5B C7B 1.848(5) . ?
S6B C6B 1.729(5) . ?
S6B C8B 1.815(5) . ?
S3B C4B 1.715(6) . ?
S3B C5B 1.737(5) . ?
S2B C3B 1.716(6) . ?
S2B C2B 1.722(6) . ?
S2A C3A 1.705(6) . ?
S2A C2A 1.728(7) . ?
S5A C5A 1.734(5) . ?
S5A C7A 1.831(8) . ?
S6A C6A 1.740(6) . ?
S6A C8A 1.829(6) . ?
S1B C1B 1.714(6) . ?
S1B C3B 1.720(5) . ?
S1A C1A 1.713(7) . ?
S1A C3A 1.722(6) . ?
F2 C6 1.356(6) . ?
F6 C18 1.345(6) . ?
F1 C5 1.343(6) . ?
F5 C17 1.339(6) . ?
F8 C20 1.336(6) . ?
N16 C48 1.155(8) . ?
F11 C31 1.334(7) . ?
F3 C7 1.354(5) . ?
F4 C9 1.337(6) . ?
F15 C43 1.349(7) . ?
F7 C19 1.339(6) . ?
F12 C32 1.340(7) . ?
F9 C29 1.346(7) . ?
F10 C30 1.343(7) . ?
F13 C41 1.347(7) . ?
F16 C44 1.340(6) . ?
F14 C42 1.338(7) . ?
N11 C35 1.151(9) . ?
N15 C47 1.143(8) . ?
C35 C34 1.421(8) . ?
C3C C4C 1.392(7) . ?
N12 C36 1.150(8) . ?
C41 C43 1.360(8) . ?
C41 C40 1.420(8) . ?
C2B C1B 1.334(10) . ?
C16 C15 1.408(8) . ?
C16 C17 1.410(7) . ?
C16 C18 1.416(8) . ?
C6 C9 1.355(8) . ?
C6 C4 1.403(8) . ?
C20 C18 1.350(8) . ?
C20 C21 1.435(7) . ?
C2 N2 1.145(8) . ?
C2 C3 1.425(7) . ?
C11 N4 1.145(8) . ?
C11 C10 1.432(7) . ?
C10B C12B 1.512(8) . ?
C10B C8B 1.548(7) . ?
C24 N8 1.146(8) . ?
C24 C22 1.438(8) . ?
C14 N6 1.144(8) . ?
C14 C15 1.440(8) . ?
C3D C4D 1.387(7) . ?
C7C C8C 1.526(7) . ?
C7C C9C 1.540(6) . ?
C39 C40 1.404(7) . ?
C39 C38 1.426(8) . ?
C39 C37 1.429(8) . ?
C40 C42 1.413(8) . ?
C4 C3 1.409(7) . ?
C4 C5 1.436(7) . ?
C34 C36 1.423(8) . ?
C34 C33 1.426(7) . ?
C4A C3A 1.404(7) . ?
C21 C22 1.400(8) . ?
C21 C19 1.418(7) . ?
C46 C48 1.414(8) . ?
C46 C45 1.416(7) . ?
C46 C47 1.429(8) . ?
C1D C2D 1.344(8) . ?
C6B C5B 1.370(7) . ?
C30 C32 1.369(8) . ?
C30 C28 1.415(7) . ?
C28 C29 1.404(8) . ?
C28 C27 1.412(7) . ?
C8 C10 1.398(7) . ?
C8 C7 1.418(7) . ?
C8 C9 1.438(6) . ?
C9C C11C 1.515(8) . ?
C42 C44 1.360(8) . ?
C9B C11B 1.512(9) . ?
C9B C7B 1.540(7) . ?
C3B C4B 1.394(7) . ?
C5A C6A 1.357(8) . ?
C6D C5D 1.344(7) . ?
C1C C2C 1.336(8) . ?
C17 C19 1.378(8) . ?
C10 C12 1.425(7) . ?
C31 C29 1.360(8) . ?
C31 C33 1.414(8) . ?
C45 C44 1.407(8) . ?
C45 C43 1.424(7) . ?
C37 N13 1.157(8) . ?
C22 C23 1.419(7) . ?
C7 C5 1.352(7) . ?
C26 N10 1.150(8) . ?
C26 C27 1.421(8) . ?
C8D C7D 1.546(6) . ?
C8D C10D 1.554(7) . ?
C5C C6C 1.352(7) . ?
C9D C11D 1.526(9) . ?
C9D C7D 1.526(7) . ?
C3 C1 1.413(8) . ?
C15 C13 1.428(8) . ?
C7B C8B 1.510(8) . ?
C38 N14 1.151(9) . ?
C10C C12C 1.526(8) . ?
C10C C8C 1.540(7) . ?
C27 C25 1.426(8) . ?
C10D C12D 1.510(7) . ?
C32 C33 1.418(8) . ?
C10A C12A 1.501(11) . ?
C10A C8A 1.537(9) . ?
C12 N3 1.149(7) . ?
C1 N1 1.156(8) . ?
C25 N9 1.150(8) . ?
C7A C8A 1.513(9) . ?
C7A C9A 1.568(10) . ?
C2A C1A 1.329(11) . ?
C13 N5 1.139(8) . ?
C23 N7 1.152(8) . ?
C11A C9A 1.244(16) . ?

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
C4C S3C C5C 96.1(2) . . ?
C4D S3D C5D 95.7(2) . . ?
C4D S4D C6D 95.5(2) . . ?
C3D S2D C2D 95.8(3) . . ?
C3C S2C C2C 95.6(3) . . ?
C4A S4A C6A 95.4(3) . . ?
C6C S6C C7C 101.1(2) . . ?
C4A S3A C5A 95.9(3) . . ?
C1D S1D C3D 95.4(3) . . ?
C3C S1C C1C 95.2(3) . . ?
C4B S4B C6B 96.1(3) . . ?
C5D S5D C7D 101.8(2) . . ?
C5C S5C C8C 104.8(2) . . ?
C4C S4C C6C 95.9(2) . . ?
C6D S6D C8D 103.7(2) . . ?
C5B S5B C7B 102.4(2) . . ?
C6B S6B C8B 102.9(2) . . ?
C4B S3B C5B 95.9(3) . . ?
C3B S2B C2B 95.6(3) . . ?
C3A S2A C2A 94.9(3) . . ?
C5A S5A C7A 102.0(3) . . ?
C6A S6A C8A 102.3(3) . . ?
C1B S1B C3B 95.4(3) . . ?
C1A S1A C3A 95.2(3) . . ?
N11 C35 C34 175.5(6) . . ?
C4C C3C S1C 121.8(4) . . ?
C4C C3C S2C 123.0(4) . . ?
S1C C3C S2C 115.2(3) . . ?
F13 C41 C43 117.4(5) . . ?
F13 C41 C40 119.0(5) . . ?
C43 C41 C40 123.6(5) . . ?
C1B C2B S2B 116.7(4) . . ?
C15 C16 C17 122.6(5) . . ?
C15 C16 C18 124.3(5) . . ?
C17 C16 C18 113.1(5) . . ?
C9 C6 F2 116.7(5) . . ?
C9 C6 C4 125.0(5) . . ?
F2 C6 C4 118.3(5) . . ?
F8 C20 C18 118.9(4) . . ?
F8 C20 C21 118.1(5) . . ?
C18 C20 C21 123.0(5) . . ?
F6 C18 C20 117.3(5) . . ?
F6 C18 C16 118.4(5) . . ?
C20 C18 C16 124.4(5) . . ?
N2 C2 C3 175.5(7) . . ?
N4 C11 C10 175.3(6) . . ?
C12B C10B C8B 114.5(5) . . ?
N8 C24 C22 175.9(6) . . ?
N6 C14 C15 173.8(7) . . ?
C4D C3D S2D 124.1(4) . . ?
C4D C3D S1D 120.8(4) . . ?
S2D C3D S1D 115.1(3) . . ?
C8C C7C C9C 113.5(4) . . ?
C8C C7C S6C 112.4(3) . . ?
C9C C7C S6C 105.1(3) . . ?
C40 C39 C38 123.8(5) . . ?
C40 C39 C37 123.5(5) . . ?
C38 C39 C37 112.6(5) . . ?
C39 C40 C42 123.4(5) . . ?
C39 C40 C41 123.9(5) . . ?
C42 C40 C41 112.6(5) . . ?
C6 C4 C3 124.3(4) . . ?
C6 C4 C5 112.3(5) . . ?
C3 C4 C5 123.4(5) . . ?
C35 C34 C36 113.6(5) . . ?
C35 C34 C33 122.8(5) . . ?
C36 C34 C33 123.4(5) . . ?
C3A C4A S4A 122.2(4) . . ?
C3A C4A S3A 121.8(4) . . ?
S4A C4A S3A 116.0(3) . . ?
C22 C21 C19 123.5(5) . . ?
C22 C21 C20 123.6(5) . . ?
C19 C21 C20 112.9(5) . . ?
C48 C46 C45 123.1(5) . . ?
C48 C46 C47 113.6(5) . . ?
C45 C46 C47 123.0(5) . . ?
C2D C1D S1D 116.9(4) . . ?
C3D C4D S4D 122.6(4) . . ?
C3D C4D S3D 121.9(4) . . ?
S4D C4D S3D 115.5(3) . . ?
N12 C36 C34 174.1(6) . . ?
C3C C4C S3C 121.9(4) . . ?
C3C C4C S4C 123.2(4) . . ?
S3C C4C S4C 114.9(3) . . ?
C1D C2D S2D 116.8(4) . . ?
C5B C6B S6B 128.6(4) . . ?
C5B C6B S4B 116.1(4) . . ?
S6B C6B S4B 115.3(3) . . ?
C6B C5B S3B 116.4(4) . . ?
C6B C5B S5B 127.8(4) . . ?
S3B C5B S5B 115.7(3) . . ?
C2B C1B S1B 117.4(4) . . ?
F10 C30 C32 117.0(5) . . ?
F10 C30 C28 119.3(5) . . ?
C32 C30 C28 123.7(5) . . ?
C29 C28 C27 124.1(5) . . ?
C29 C28 C30 112.4(5) . . ?
C27 C28 C30 123.5(5) . . ?
C10 C8 C7 124.8(4) . . ?
C10 C8 C9 123.1(5) . . ?
C7 C8 C9 112.0(4) . . ?
C4A C3A S2A 122.9(4) . . ?
C4A C3A S1A 121.6(4) . . ?
S2A C3A S1A 115.5(3) . . ?
C11C C9C C7C 114.4(4) . . ?
F14 C42 C44 118.2(5) . . ?
F14 C42 C40 118.4(5) . . ?
C44 C42 C40 123.4(5) . . ?
C11B C9B C7B 115.1(5) . . ?
C4B C3B S2B 121.5(4) . . ?
C4B C3B S1B 123.6(4) . . ?
S2B C3B S1B 114.9(3) . . ?
C6A C5A S3A 116.3(4) . . ?
C6A C5A S5A 128.0(4) . . ?
S3A C5A S5A 115.7(3) . . ?
C5D C6D S4D 117.1(4) . . ?
C5D C6D S6D 127.9(4) . . ?
S4D C6D S6D 115.0(3) . . ?
C2C C1C S1C 117.5(4) . . ?
F5 C17 C19 117.0(4) . . ?
F5 C17 C16 119.7(5) . . ?
C19 C17 C16 123.3(5) . . ?
C8 C10 C12 124.1(5) . . ?
C8 C10 C11 123.4(5) . . ?
C12 C10 C11 112.2(5) . . ?
F11 C31 C29 118.2(5) . . ?
F11 C31 C33 118.5(5) . . ?
C29 C31 C33 123.1(5) . . ?
C44 C45 C46 124.0(5) . . ?
C44 C45 C43 112.2(5) . . ?
C46 C45 C43 123.8(5) . . ?
N13 C37 C39 176.5(6) . . ?
N16 C48 C46 174.7(6) . . ?
C21 C22 C23 124.0(5) . . ?
C21 C22 C24 123.5(5) . . ?
C23 C22 C24 112.2(5) . . ?
C5A C6A S6A 128.5(4) . . ?
C5A C6A S4A 116.4(4) . . ?
S6A C6A S4A 115.1(3) . . ?
C1C C2C S2C 116.4(4) . . ?
C5 C7 F3 117.4(4) . . ?
C5 C7 C8 124.5(4) . . ?
F3 C7 C8 118.0(4) . . ?
N10 C26 C27 176.1(6) . . ?
F7 C19 C17 117.8(5) . . ?
F7 C19 C21 118.9(5) . . ?
C17 C19 C21 123.3(4) . . ?
F1 C5 C7 118.5(4) . . ?
F1 C5 C4 118.3(5) . . ?
C7 C5 C4 123.2(5) . . ?
F4 C9 C6 118.9(4) . . ?
F4 C9 C8 118.1(5) . . ?
C6 C9 C8 122.9(5) . . ?
C7D C8D C10D 113.2(4) . . ?
C7D C8D S6D 111.6(3) . . ?
C10D C8D S6D 102.4(3) . . ?
C6C C5C S5C 129.4(4) . . ?
C6C C5C S3C 116.2(4) . . ?
S5C C5C S3C 114.3(3) . . ?
C11D C9D C7D 116.8(4) . . ?
C4 C3 C1 124.3(5) . . ?
C4 C3 C2 122.2(5) . . ?
C1 C3 C2 113.1(5) . . ?
F9 C29 C31 117.1(5) . . ?
F9 C29 C28 118.2(5) . . ?
C31 C29 C28 124.7(5) . . ?
C16 C15 C13 123.7(5) . . ?
C16 C15 C14 122.6(5) . . ?
C13 C15 C14 113.5(5) . . ?
F16 C44 C42 117.4(5) . . ?
F16 C44 C45 118.1(5) . . ?
C42 C44 C45 124.5(5) . . ?
C8B C7B C9B 110.3(4) . . ?
C8B C7B S5B 112.8(3) . . ?
C9B C7B S5B 104.9(4) . . ?
C3B C4B S3B 123.9(4) . . ?
C3B C4B S4B 120.7(4) . . ?
S3B C4B S4B 115.4(3) . . ?
C6D C5D S5D 128.9(4) . . ?
C6D C5D S3D 116.1(4) . . ?
S5D C5D S3D 115.0(3) . . ?
N14 C38 C39 177.5(6) . . ?
C12C C10C C8C 114.3(5) . . ?
C5C C6C S4C 116.7(4) . . ?
C5C C6C S6C 126.4(4) . . ?
S4C C6C S6C 116.9(3) . . ?
C28 C27 C26 123.1(5) . . ?
C28 C27 C25 123.9(5) . . ?
C26 C27 C25 112.7(5) . . ?
C12D C10D C8D 114.6(5) . . ?
F12 C32 C30 117.7(5) . . ?
F12 C32 C33 119.1(5) . . ?
C30 C32 C33 123.2(5) . . ?
C12A C10A C8A 116.5(6) . . ?
N3 C12 C10 174.5(6) . . ?
F15 C43 C41 117.9(5) . . ?
F15 C43 C45 118.5(5) . . ?
C41 C43 C45 123.6(5) . . ?
C31 C33 C32 113.0(5) . . ?
C31 C33 C34 123.4(5) . . ?
C32 C33 C34 123.6(5) . . ?
N1 C1 C3 174.6(6) . . ?
N9 C25 C27 176.1(6) . . ?
C8A C7A C9A 111.3(6) . . ?
C8A C7A S5A 112.4(4) . . ?
C9A C7A S5A 103.8(7) . . ?
C7A C8A C10A 114.4(5) . . ?
C7A C8A S6A 112.7(4) . . ?
C10A C8A S6A 103.5(5) . . ?
C1A C2A S2A 117.3(5) . . ?
N5 C13 C15 175.1(6) . . ?
C7B C8B C10B 113.8(4) . . ?
C7B C8B S6B 114.5(4) . . ?
C10B C8B S6B 103.8(3) . . ?
N7 C23 C22 176.0(7) . . ?
N15 C47 C46 175.3(6) . . ?
C7C C8C C10C 111.6(4) . . ?
C7C C8C S5C 113.1(3) . . ?
C10C C8C S5C 104.6(3) . . ?
C2A C1A S1A 117.0(5) . . ?
C11A C9A C7A 121.4(13) . . ?
C9D C7D C8D 116.1(4) . . ?
C9D C7D S5D 104.5(3) . . ?
C8D C7D S5D 112.2(3) . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.099


# start Validation Reply Form
_vrf_PLAT221_shelx               
;
PROBLEM: Solv./Anion  Resd 5  C   Ueq(max)/Ueq(min) Range        9.6 Ratio 
RESPONSE: There is no solvent in the structure.
Some atoms are not ideally shaped compared to
the other atoms, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C9A Check 
RESPONSE: Atom C9A is not ideally shaped compared
to the other atoms, however, this
does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT360_shelx               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C9A      - C11A     .       1.24 Ang.  
RESPONSE: This distance seems a bit short,
yet the value is still realistic.
;
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          5 Check 
RESPONSE: There is a reasonably small number of such reflections.
We preferred to leave them in the refinement
rather to remove them.
;
# end Validation Reply Form

