# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1899660'
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C7 H4 S)'
_chemical_formula_sum            'C14 H8 S2'
_chemical_formula_weight         240.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.8903(3)
_cell_length_b                   7.8065(4)
_cell_length_c                   11.6922(6)
_cell_angle_alpha                90.458(3)
_cell_angle_beta                 101.223(3)
_cell_angle_gamma                93.037(3)
_cell_volume                     526.52(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    223
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    4.256
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9414
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         3.855
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID---RIKEN'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_diffrn_source_target            Cu
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1374
_reflns_number_total             1881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     F²>2.0σ(F²)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+0.1207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C1A, S2A}
{C1B, S2B}
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(S2A)
Uanis(C1B) = Uanis(S2B)
4. Others
 1*[Sof(C1A)+Sof(H1A)+Sof(S2A)+Sof(H14)+Sof(H14A)]+1*[Sof(S2B)+Sof(C1B)+
 Sof(H1B)]=1 with esd of 0.000001
 Sof(S2A)=Sof(H14A)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(H14)=FVAR(1)
 Sof(S2B)=1-FVAR(2)
 Sof(C1B)=Sof(H1B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13),
 C14(H14), C14(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67662(17) 1.07341(14) 0.86773(9) 0.0486(4) Uani 1 1 d . . . . .
C1A C -0.2236(4) 0.5511(3) 0.8110(2) 0.0522(8) Uani 0.768(2) 1 d . . P A 1
H1A H -0.365217 0.505668 0.826544 0.063 Uiso 0.768(2) 1 calc R . P A 1
S2B S 0.1822(2) 0.71279(17) 0.84142(11) 0.0523(5) Uani 0.768(2) 1 d . . P A 1
S2A S -0.2236(4) 0.5511(3) 0.8110(2) 0.0522(8) Uani 0.232(2) 1 d . . P A 2
C1B C 0.1822(2) 0.71279(17) 0.84142(11) 0.0523(5) Uani 0.232(2) 1 d . . P A 2
H1B H 0.316305 0.777015 0.878328 0.063 Uiso 0.232(2) 1 calc R . P A 2
C2 C 0.7097(6) 0.9754(5) 0.6409(3) 0.0356(9) Uani 1 1 d . . . . .
H2 H 0.855602 0.931777 0.668656 0.043 Uiso 1 1 calc R . . . .
C3 C -0.2267(6) 0.4524(5) 0.5891(3) 0.0369(9) Uani 1 1 d . . . . .
H3 H -0.372274 0.393514 0.581921 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2120(6) 0.6281(5) 0.6128(3) 0.0382(9) Uani 1 1 d . . . . .
H4 H 0.358007 0.686888 0.621556 0.046 Uiso 1 1 calc R . . . .
C5 C 0.2761(6) 1.1898(4) 0.7758(3) 0.0343(8) Uani 1 1 d . . . . .
H5 H 0.133278 1.240988 0.768730 0.041 Uiso 1 1 calc R . . . .
C6 C 0.2706(6) 1.1081(4) 0.5603(3) 0.0350(8) Uani 1 1 d . . . . .
H6 H 0.124236 1.151637 0.533943 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3671(6) 1.1174(5) 0.6774(3) 0.0354(9) Uani 1 1 d . . . . .
C8 C 0.6123(5) 0.9659(4) 0.5212(3) 0.0319(8) Uani 1 1 d . . . . .
C9 C -0.1280(6) 0.5348(5) 0.6924(3) 0.0388(9) Uani 1 1 d . . . . .
C10 C 0.1123(6) 0.5450(4) 0.5065(3) 0.0345(8) Uani 1 1 d . . . . .
C11 C 0.5916(6) 1.0485(5) 0.7173(3) 0.0342(8) Uani 1 1 d . . . . .
C12 C 0.0959(6) 0.6232(5) 0.7040(3) 0.0383(9) Uani 1 1 d . . . . .
C13 C 0.4275(7) 1.1718(5) 0.8769(4) 0.0484(10) Uani 1 1 d . . . . .
H13 H 0.397922 1.211061 0.948551 0.058 Uiso 1 1 calc R . . . .
C14 C -0.0542(9) 0.6454(7) 0.8844(4) 0.0703(15) Uani 1 1 d . . . . .
H14 H -0.073361 0.671913 0.960337 0.084 Uiso 0.768(2) 1 calc R . P A 1
H14A H -0.073361 0.671913 0.960337 0.084 Uiso 0.232(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.739(4) . ?
S1 C13 1.713(4) . ?
C1A H1A 0.9400 . ?
C1A C9 1.602(5) . ?
C1A C14 1.361(6) . ?
S2B C12 1.720(4) . ?
S2B C14 1.633(6) . ?
S2A C9 1.602(5) . ?
S2A C14 1.361(6) . ?
C1B H1B 0.9400 . ?
C1B C12 1.720(4) . ?
C1B C14 1.633(6) . ?
C2 H2 0.9400 . ?
C2 C8 1.406(5) . ?
C2 C11 1.372(5) . ?
C3 H3 0.9400 . ?
C3 C9 1.373(5) . ?
C3 C10 1.413(5) 2_566 ?
C4 H4 0.9400 . ?
C4 C10 1.405(5) . ?
C4 C12 1.374(5) . ?
C5 H5 0.9400 . ?
C5 C7 1.481(5) . ?
C5 C13 1.349(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.375(5) . ?
C6 C8 1.417(5) 2_676 ?
C7 C11 1.447(4) . ?
C8 C8 1.450(6) 2_676 ?
C9 C12 1.437(5) . ?
C10 C10 1.445(7) 2_566 ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C14 H14A 0.9400 . ?

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
C13 S1 C11 91.54(18) . . ?
C9 C1A H1A 127.7 . . ?
C14 C1A H1A 127.7 . . ?
C14 C1A C9 104.7(3) . . ?
C14 S2B C12 93.8(2) . . ?
C14 S2A C9 104.7(3) . . ?
C12 C1B H1B 133.1 . . ?
C14 C1B H1B 133.1 . . ?
C14 C1B C12 93.8(2) . . ?
C8 C2 H2 120.1 . . ?
C11 C2 H2 120.1 . . ?
C11 C2 C8 119.9(3) . . ?
C9 C3 H3 119.6 . . ?
C9 C3 C10 120.9(3) . 2_566 ?
C10 C3 H3 119.6 2_566 . ?
C10 C4 H4 120.1 . . ?
C12 C4 H4 120.1 . . ?
C12 C4 C10 119.9(4) . . ?
C7 C5 H5 124.9 . . ?
C13 C5 H5 124.9 . . ?
C13 C5 C7 110.3(3) . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C8 121.2(3) . 2_676 ?
C8 C6 H6 119.4 2_676 . ?
C6 C7 C5 129.8(3) . . ?
C6 C7 C11 119.0(3) . . ?
C11 C7 C5 111.2(3) . . ?
C2 C8 C6 121.5(3) . 2_676 ?
C2 C8 C8 119.8(4) . 2_676 ?
C6 C8 C8 118.6(4) 2_676 2_676 ?
C3 C9 C1A 130.0(3) . . ?
C3 C9 S2A 130.0(3) . . ?
C3 C9 C12 119.6(4) . . ?
C12 C9 C1A 110.4(3) . . ?
C12 C9 S2A 110.4(3) . . ?
C3 C10 C10 118.8(4) 2_566 2_566 ?
C4 C10 C3 121.4(3) . 2_566 ?
C4 C10 C10 119.8(4) . 2_566 ?
C2 C11 S1 127.9(3) . . ?
C2 C11 C7 121.4(3) . . ?
C7 C11 S1 110.6(3) . . ?
C4 C12 S2B 128.4(3) . . ?
C4 C12 C1B 128.4(3) . . ?
C4 C12 C9 121.0(4) . . ?
C9 C12 S2B 110.5(3) . . ?
C9 C12 C1B 110.5(3) . . ?
S1 C13 H13 121.8 . . ?
C5 C13 S1 116.3(3) . . ?
C5 C13 H13 121.8 . . ?
C1A C14 S2B 120.5(4) . . ?
C1A C14 H14 119.7 . . ?
S2B C14 H14 119.7 . . ?
S2A C14 C1B 120.5(4) . . ?
S2A C14 H14A 119.7 . . ?
C1B C14 H14A 119.7 . . ?

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
C1A C9 C12 S2B 0.6(4) . . . . ?
C1A C9 C12 C4 -179.5(3) . . . . ?
S2A C9 C12 C1B 0.6(4) . . . . ?
S2A C9 C12 C4 -179.5(3) . . . . ?
C3 C9 C12 S2B -179.2(3) . . . . ?
C3 C9 C12 C1B -179.2(3) . . . . ?
C3 C9 C12 C4 0.7(5) . . . . ?
C5 C7 C11 S1 0.4(4) . . . . ?
C5 C7 C11 C2 -179.7(3) . . . . ?
C6 C7 C11 S1 -179.6(3) . . . . ?
C6 C7 C11 C2 0.4(5) . . . . ?
C7 C5 C13 S1 -0.2(4) . . . . ?
C8 C2 C11 S1 179.7(3) . . . . ?
C8 C2 C11 C7 -0.2(6) . . . . ?
C8 C6 C7 C5 179.5(3) 2_676 . . . ?
C8 C6 C7 C11 -0.6(5) 2_676 . . . ?
C9 C1A C14 S2B -0.3(4) . . . . ?
C9 S2A C14 C1B -0.3(4) . . . . ?
C10 C3 C9 C1A 179.5(3) 2_566 . . . ?
C10 C3 C9 S2A 179.5(3) 2_566 . . . ?
C10 C3 C9 C12 -0.7(5) 2_566 . . . ?
C10 C4 C12 S2B 179.5(3) . . . . ?
C10 C4 C12 C1B 179.5(3) . . . . ?
C10 C4 C12 C9 -0.3(5) . . . . ?
C11 S1 C13 C5 0.4(3) . . . . ?
C11 C2 C8 C6 179.8(3) . . . 2_676 ?
C11 C2 C8 C8 0.3(6) . . . 2_676 ?
C12 S2B C14 C1A 0.6(4) . . . . ?
C12 C1B C14 S2A 0.6(4) . . . . ?
C12 C4 C10 C3 179.9(3) . . . 2_566 ?
C12 C4 C10 C10 0.1(6) . . . 2_566 ?
C13 S1 C11 C2 179.6(4) . . . . ?
C13 S1 C11 C7 -0.4(3) . . . . ?
C13 C5 C7 C6 179.8(4) . . . . ?
C13 C5 C7 C11 -0.1(4) . . . . ?
C14 C1A C9 C3 179.6(4) . . . . ?
C14 C1A C9 C12 -0.2(4) . . . . ?
C14 S2B C12 C4 179.5(4) . . . . ?
C14 S2B C12 C9 -0.7(3) . . . . ?
C14 S2A C9 C3 179.6(4) . . . . ?
C14 S2A C9 C12 -0.2(4) . . . . ?
C14 C1B C12 C4 179.5(4) . . . . ?
C14 C1B C12 C9 -0.7(3) . . . . ?

_diffractometer_make_and_type    'Rigaku R-AXIS RAPID'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_171012_beta-MT-ADT
_database_code_depnum_ccdc_archive 'CCDC 1899662'
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 S4'
_chemical_formula_sum            'C20 H14 S4'
_chemical_formula_weight         382.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   7.45474(15)
_cell_length_b                   16.2651(3)
_cell_length_c                   6.76866(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.980(2)
_cell_angle_gamma                90
_cell_volume                     820.59(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    23973
_cell_measurement_theta_min      2.4710
_cell_measurement_theta_max      41.0760

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_T_min  0.96207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            49660
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         41.067
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5309
_reflns_number_gt                4403
_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       CrystalClear
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0585P)²+0.0048P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5309
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_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 0.36776(3) 0.68882(2) -0.14714(3) 0.01846(5) Uani 1 1 d . . . . .
S2 S 0.92575(3) 0.62195(2) -0.19546(3) 0.01869(5) Uani 1 1 d . . . . .
C1 C 0.68380(11) 0.48041(5) 0.48902(11) 0.01643(11) Uani 1 1 d . . . . .
H1 H 0.8271(17) 0.4718(7) 0.4905(17) 0.006(2) Uiso 1 1 d . . . . .
C2 C 0.60302(10) 0.52851(4) 0.33984(11) 0.01508(11) Uani 1 1 d . . . . .
C3 C 0.70420(10) 0.55708(5) 0.17699(11) 0.01607(11) Uani 1 1 d . . . . .
H3 H 0.823(2) 0.5438(9) 0.164(2) 0.024(4) Uiso 1 1 d . . . . .
C4 C 0.62273(10) 0.60465(4) 0.03325(11) 0.01541(11) Uani 1 1 d . . . . .
C5 C 0.70078(11) 0.64010(5) -0.14245(12) 0.01655(11) Uani 1 1 d . . . . .
C6 C 0.58080(12) 0.68585(5) -0.24840(13) 0.01887(13) Uani 1 1 d . . . . .
H6 H 0.595(2) 0.7106(11) -0.364(2) 0.030(4) Uiso 1 1 d . . . . .
C7 C 0.43675(10) 0.62563(5) 0.04823(11) 0.01571(11) Uani 1 1 d . . . . .
C8 C 0.33409(11) 0.59842(5) 0.20139(11) 0.01620(11) Uani 1 1 d . . . . .
H8 H 0.217(2) 0.6054(10) 0.213(3) 0.030(4) Uiso 1 1 d . . . . .
C9 C 0.41568(10) 0.54899(4) 0.35112(11) 0.01514(11) Uani 1 1 d . . . . .
C10 C 0.95063(14) 0.68506(7) -0.41124(15) 0.02446(16) Uani 1 1 d . . . . .
H10A H 1.061(3) 0.6772(11) -0.439(3) 0.037(5) Uiso 1 1 d . . . . .
H10B H 0.924(2) 0.7383(11) -0.379(2) 0.029(4) Uiso 1 1 d . . . . .
H10C H 0.871(3) 0.6655(12) -0.504(3) 0.039(5) Uiso 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
S1 C6 1.7411(9) . ?
S1 C7 1.7454(8) . ?
S2 C5 1.7462(8) . ?
S2 C10 1.7973(9) . ?
C1 C2 1.4048(11) . ?
C1 C9 1.4060(11) 3_666 ?
C1 H1 1.077(13) . ?
C2 C3 1.4242(10) . ?
C2 C9 1.4390(11) . ?
C3 C4 1.3761(11) . ?
C3 H3 0.915(16) . ?
C4 C7 1.4331(11) . ?
C4 C5 1.4523(11) . ?
C5 C6 1.3587(12) . ?
C6 H6 0.890(17) . ?
C7 C8 1.3724(11) . ?
C8 C9 1.4221(11) . ?
C8 H8 0.884(18) . ?
C10 H10A 0.86(2) . ?
C10 H10B 0.915(17) . ?
C10 H10C 0.912(19) . ?

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
C6 S1 C7 91.32(4) . . ?
C5 S2 C10 100.56(4) . . ?
C2 C1 C9 121.15(7) . 3_666 ?
C2 C1 H1 119.5(6) . . ?
C9 C1 H1 119.0(6) 3_666 . ?
C1 C2 C3 120.78(7) . . ?
C1 C2 C9 119.69(7) . . ?
C3 C2 C9 119.53(7) . . ?
C4 C3 C2 119.83(7) . . ?
C4 C3 H3 118.8(9) . . ?
C2 C3 H3 121.4(9) . . ?
C3 C4 C7 119.98(7) . . ?
C3 C4 C5 128.61(7) . . ?
C7 C4 C5 111.41(7) . . ?
C6 C5 C4 112.36(7) . . ?
C6 C5 S2 127.59(6) . . ?
C4 C5 S2 120.05(6) . . ?
C5 C6 S1 113.83(6) . . ?
C5 C6 H6 128.8(11) . . ?
S1 C6 H6 117.2(11) . . ?
C8 C7 C4 121.96(7) . . ?
C8 C7 S1 126.97(6) . . ?
C4 C7 S1 111.07(5) . . ?
C7 C8 C9 118.91(7) . . ?
C7 C8 H8 126.2(11) . . ?
C9 C8 H8 114.8(11) . . ?
C1 C9 C8 121.06(7) 3_666 . ?
C1 C9 C2 119.16(7) 3_666 . ?
C8 C9 C2 119.78(7) . . ?
S2 C10 H10A 102.0(12) . . ?
S2 C10 H10B 108.9(10) . . ?
H10A C10 H10B 113.8(15) . . ?
S2 C10 H10C 106.6(12) . . ?
H10A C10 H10C 114.2(17) . . ?
H10B C10 H10C 110.7(15) . . ?

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
C9 C1 C2 C3 -179.12(7) 3_666 . . . ?
C9 C1 C2 C9 0.67(12) 3_666 . . . ?
C1 C2 C3 C4 -179.50(7) . . . . ?
C9 C2 C3 C4 0.70(11) . . . . ?
C2 C3 C4 C7 0.30(11) . . . . ?
C2 C3 C4 C5 179.63(7) . . . . ?
C3 C4 C5 C6 -178.14(8) . . . . ?
C7 C4 C5 C6 1.23(10) . . . . ?
C3 C4 C5 S2 1.58(12) . . . . ?
C7 C4 C5 S2 -179.05(6) . . . . ?
C10 S2 C5 C6 3.72(9) . . . . ?
C10 S2 C5 C4 -175.96(7) . . . . ?
C4 C5 C6 S1 -0.53(10) . . . . ?
S2 C5 C6 S1 179.77(5) . . . . ?
C7 S1 C6 C5 -0.23(7) . . . . ?
C3 C4 C7 C8 -1.18(12) . . . . ?
C5 C4 C7 C8 179.39(7) . . . . ?
C3 C4 C7 S1 178.06(6) . . . . ?
C5 C4 C7 S1 -1.37(8) . . . . ?
C6 S1 C7 C8 -179.89(8) . . . . ?
C6 S1 C7 C4 0.92(6) . . . . ?
C4 C7 C8 C9 0.98(12) . . . . ?
S1 C7 C8 C9 -178.13(6) . . . . ?
C7 C8 C9 C1 -179.98(7) . . . 3_666 ?
C7 C8 C9 C2 0.05(11) . . . . ?
C1 C2 C9 C1 -0.66(12) . . . 3_666 ?
C3 C2 C9 C1 179.14(7) . . . 3_666 ?
C1 C2 C9 C8 179.31(7) . . . . ?
C3 C2 C9 C8 -0.89(11) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_170331-Beta-MT-NDT1
_database_code_depnum_ccdc_archive 'CCDC 1899661'
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H12 S4'
_chemical_formula_moiety         'C16 H12 S4'
_chemical_formula_weight         332.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.6311(3)
_cell_length_b                   17.4783(7)
_cell_length_c                   5.2771(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.180(3)
_cell_angle_gamma                90.0000
_cell_volume                     703.70(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4675
_cell_measurement_theta_min      5.06
_cell_measurement_theta_max      68.06
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344.00
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.941

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12203
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1262
_reflns_number_gt                946
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2144
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1262
_refine_ls_number_parameters     91
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.034
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.12842(18) 0.17124(6) 0.5456(3) 0.0402(5) Uani 1.0 4 d . . .
S2 S 0.58028(18) 0.11465(6) 0.6161(3) 0.0419(6) Uani 1.0 4 d . . .
C1 C 0.8060(7) 0.0284(3) 0.1929(9) 0.0363(12) Uani 1.0 4 d . . .
C2 C 0.8825(7) 0.0832(3) 0.3519(9) 0.0361(12) Uani 1.0 4 d . . .
C3 C 0.9076(7) -0.0096(3) 0.0091(10) 0.0361(12) Uani 1.0 4 d . . .
C4 C 0.8016(7) 0.1269(3) 0.5490(10) 0.0370(13) Uani 1.0 4 d . . .
C5 C 1.0633(7) 0.1008(3) 0.3247(10) 0.0375(12) Uani 1.0 4 d . . .
C6 C 0.9190(7) 0.1750(3) 0.6654(11) 0.0403(13) Uani 1.0 4 d . . .
C7 C 1.1682(7) 0.0650(3) 0.1538(10) 0.0389(13) Uani 1.0 4 d . . .
C8 C 0.5521(8) 0.1801(3) 0.8738(11) 0.0449(14) Uani 1.0 4 d . . .
H1 H 0.6852 0.0164 0.2076 0.0436 Uiso 1.0 4 calc R . .
H6 H 0.8883 0.2078 0.8010 0.0484 Uiso 1.0 4 calc R . .
H7 H 1.2892 0.0772 0.1450 0.0466 Uiso 1.0 4 calc R . .
H8A H 0.4303 0.1783 0.9289 0.0539 Uiso 1.0 4 calc R . .
H8B H 0.6305 0.1657 1.0153 0.0539 Uiso 1.0 4 calc R . .
H8C H 0.5801 0.2321 0.8181 0.0539 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C5 1.760(5) yes . .
S1 C6 1.732(6) yes . .
S2 C4 1.746(6) yes . .
S2 C8 1.794(6) yes . .
C1 C2 1.394(7) yes . .
C1 C3 1.419(7) yes . .
C2 C4 1.439(7) yes . .
C2 C5 1.424(8) yes . .
C3 C3 1.454(7) yes . 3_755
C3 C7 1.411(7) yes . 3_755
C4 C6 1.365(7) yes . .
C5 C7 1.369(7) yes . .
C1 H1 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 S1 C6 91.0(3) yes . . .
C4 S2 C8 102.0(3) yes . . .
C2 C1 C3 120.3(5) yes . . .
C1 C2 C4 128.2(5) yes . . .
C1 C2 C5 118.8(5) yes . . .
C4 C2 C5 112.9(4) yes . . .
C1 C3 C3 118.8(5) yes . . 3_755
C1 C3 C7 121.0(5) yes . . 3_755
C3 C3 C7 120.2(5) yes 3_755 . 3_755
S2 C4 C2 120.9(4) yes . . .
S2 C4 C6 127.8(4) yes . . .
C2 C4 C6 111.4(5) yes . . .
S1 C5 C2 110.2(4) yes . . .
S1 C5 C7 126.5(4) yes . . .
C2 C5 C7 123.2(5) yes . . .
S1 C6 C4 114.5(4) yes . . .
C3 C7 C5 118.5(5) yes 3_755 . .
C2 C1 H1 119.832 no . . .
C3 C1 H1 119.831 no . . .
S1 C6 H6 122.763 no . . .
C4 C6 H6 122.765 no . . .
C3 C7 H7 120.735 no 3_755 . .
C5 C7 H7 120.733 no . . .
S2 C8 H8A 109.474 no . . .
S2 C8 H8B 109.468 no . . .
S2 C8 H8C 109.471 no . . .
H8A C8 H8B 109.473 no . . .
H8A C8 H8C 109.471 no . . .
H8B C8 H8C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 S1 C6 C4 -0.4(4) no . . . .
C6 S1 C5 C2 0.2(3) no . . . .
C6 S1 C5 C7 -177.9(4) no . . . .
C8 S2 C4 C2 179.0(4) no . . . .
C8 S2 C4 C6 -0.5(5) no . . . .
C2 C1 C3 C3 0.2(7) no . . . 3_755
C2 C1 C3 C7 -179.8(4) no . . . 3_755
C3 C1 C2 C4 -179.5(4) no . . . .
C3 C1 C2 C5 0.6(7) no . . . .
C1 C2 C4 S2 0.1(7) no . . . .
C1 C2 C4 C6 179.7(4) no . . . .
C1 C2 C5 S1 -180.0(4) no . . . .
C1 C2 C5 C7 -1.8(7) no . . . .
C4 C2 C5 S1 0.1(5) no . . . .
C4 C2 C5 C7 178.3(4) no . . . .
C5 C2 C4 S2 -180.0(4) no . . . .
C5 C2 C4 C6 -0.4(6) no . . . .
C1 C3 C3 C1 180(427234) no . . 3_755 3_755
C1 C3 C3 C7 0.0(7) no . . 3_755 .
C1 C3 C7 C5 -178.9(4) no . . 3_755 3_755
C3 C3 C7 C5 1.1(7) no 3_755 . 3_755 3_755
C7 C3 C3 C1 -0.0(7) no 3_755 . 3_755 3_755
C7 C3 C3 C7 180(427234) no 3_755 . 3_755 .
S2 C4 C6 S1 -179.9(3) no . . . .
C2 C4 C6 S1 0.5(6) no . . . .
S1 C5 C7 C3 179.9(3) no . . . 3_755
C2 C5 C7 C3 2.1(7) no . . . 3_755

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S2 C1 3.223(5) no . .
C1 C7 2.848(8) no . .
C2 C3 2.825(7) no . 3_755
C3 C5 2.798(7) no . .
C6 C8 3.030(8) no . .
S1 S2 3.599(2) no . 1_655
S2 S1 3.599(2) no . 1_455
C1 C5 3.532(7) no . 3_756
C3 C4 3.487(7) no . 1_554
C4 C3 3.487(7) no . 1_556
C5 C1 3.532(7) no . 3_756
C8 C8 3.596(8) no . 4_554
C8 C8 3.596(8) no . 4_555
S1 H7 2.9635 no . .
S2 H1 2.8821 no . .
S2 H6 3.0054 no . .
C1 H7 2.6573 no . 3_755
C2 H6 3.2173 no . .
C2 H7 3.3125 no . .
C3 H1 3.3351 no . 3_755
C3 H7 3.3480 no . .
C4 H1 2.7741 no . .
C4 H8B 2.8906 no . .
C4 H8C 2.8906 no . .
C5 H1 3.2881 no . .
C5 H6 3.4254 no . .
C6 H8B 2.9068 no . .
C6 H8C 2.9016 no . .
C7 H1 2.6460 no . 3_755
C8 H6 2.6466 no . .
H1 H7 2.4886 no . 3_755
H6 H8B 2.4045 no . .
H6 H8C 2.3936 no . .
S1 H6 3.0656 no . 4_554
S1 H8A 3.0368 no . 1_655
S1 H8A 3.5585 no . 4_654
S2 H1 3.2087 no . 3_656
S2 H7 3.3635 no . 1_455
S2 H8B 3.3231 no . 1_554
S2 H8C 3.1062 no . 4_554
C1 H8B 2.8950 no . 1_554
C2 H8B 2.9652 no . 1_554
C4 H6 3.2463 no . 4_554
C4 H8B 3.1536 no . 1_554
C4 H8C 3.2148 no . 4_554
C5 H6 3.5724 no . 1_554
C6 H6 2.8170 no . 4_554
C6 H8C 3.5345 no . 4_554
C7 H8A 3.0704 no . 1_654
C8 H1 3.4997 no . 1_556
C8 H7 3.0703 no . 1_456
C8 H8A 3.5231 no . 4_554
C8 H8B 3.3533 no . 4_554
C8 H8C 3.3208 no . 4_554
C8 H8C 2.8063 no . 4_555
H1 S2 3.2087 no . 3_656
H1 C8 3.4997 no . 1_554
H1 H1 3.5871 no . 3_655
H1 H7 3.2140 no . 1_455
H1 H8A 3.5847 no . 3_656
H1 H8B 2.8279 no . 1_554
H6 S1 3.0656 no . 4_555
H6 C4 3.2463 no . 4_555
H6 C5 3.5724 no . 1_556
H6 C6 2.8170 no . 4_555
H6 H6 3.0234 no . 4_554
H6 H6 3.0234 no . 4_555
H6 H8B 3.3031 no . 4_554
H6 H8C 3.5896 no . 4_554
H7 S2 3.3635 no . 1_655
H7 C8 3.0703 no . 1_654
H7 H1 3.2140 no . 1_655
H7 H8A 2.3732 no . 1_654
H7 H8B 3.1175 no . 1_654
H8A S1 3.0368 no . 1_455
H8A S1 3.5585 no . 4_455
H8A C7 3.0704 no . 1_456
H8A C8 3.5231 no . 4_555
H8A H1 3.5847 no . 3_656
H8A H7 2.3732 no . 1_456
H8A H8C 2.8073 no . 4_555
H8B S2 3.3231 no . 1_556
H8B C1 2.8950 no . 1_556
H8B C2 2.9652 no . 1_556
H8B C4 3.1536 no . 1_556
H8B C8 3.3533 no . 4_555
H8B H1 2.8279 no . 1_556
H8B H6 3.3031 no . 4_555
H8B H7 3.1175 no . 1_456
H8B H8C 2.4321 no . 4_555
H8C S2 3.1062 no . 4_555
H8C C4 3.2148 no . 4_555
H8C C6 3.5345 no . 4_555
H8C C8 2.8063 no . 4_554
H8C C8 3.3208 no . 4_555
H8C H6 3.5896 no . 4_555
H8C H8A 2.8073 no . 4_554
H8C H8B 2.4321 no . 4_554
H8C H8C 2.7118 no . 4_554
H8C H8C 2.7118 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
