# Electronic Supplementary Material (ESI) for ChemComm.
# 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_mo_vipa_dk_8_p21c
_database_code_depnum_ccdc_archive 'CCDC 2016505'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
2-{[(Phenylsulfanyl)methyl]sulfanyl}naphthalene
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H14 S2'
_chemical_formula_sum            'C17 H14 S2'
_chemical_formula_weight         282.40
_chemical_melting_point          ?
_exptl_crystal_description       stick
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      100.0
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   14.9903(9)
_cell_length_b                   5.9477(4)
_cell_length_c                   16.5251(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.467(4)
_cell_angle_gamma                90
_cell_volume                     1380.33(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.050
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0677 before and 0.0519 after correction. 
The Ratio of minimum to maximum transmission is 0.8678. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.521
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2139
_reflns_number_total             2513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0257P)²+0.8649P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37804(3) 0.64462(8) 0.05637(3) 0.02331(14) Uani 1 1 d . . . . .
S2 S 0.25645(3) 0.24386(8) 0.00269(3) 0.02211(14) Uani 1 1 d . . . . .
C1 C 0.32743(13) 0.4477(3) -0.02985(12) 0.0204(4) Uani 1 1 d . . . . .
H1A H 0.3788 0.3700 -0.0435 0.024 Uiso 1 1 calc R . . . .
H1B H 0.2870 0.5281 -0.0823 0.024 Uiso 1 1 calc R . . . .
C2 C 0.48314(13) 0.5125(3) 0.12548(12) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.51509(13) 0.2994(3) 0.11335(13) 0.0207(4) Uani 1 1 d . . . . .
H3 H 0.4782 0.2081 0.0664 0.025 Uiso 1 1 calc R . . . .
C4 C 0.60174(14) 0.2219(3) 0.17081(13) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.6245 0.0783 0.1619 0.028 Uiso 1 1 calc R . . . .
C5 C 0.65525(14) 0.3510(3) 0.24069(13) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.7141 0.2962 0.2796 0.030 Uiso 1 1 calc R . . . .
C6 C 0.62214(13) 0.5611(3) 0.25337(12) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.6580 0.6497 0.3016 0.028 Uiso 1 1 calc R . . . .
C7 C 0.53691(13) 0.6420(3) 0.19590(12) 0.0192(4) Uani 1 1 d . . . . .
H7 H 0.5149 0.7867 0.2045 0.023 Uiso 1 1 calc R . . . .
C8 C 0.20195(12) 0.0860(3) -0.09238(12) 0.0174(4) Uani 1 1 d . . . . .
C9 C 0.19607(12) 0.1516(3) -0.17376(12) 0.0169(4) Uani 1 1 d . . . . .
H9 H 0.2235 0.2904 -0.1813 0.020 Uiso 1 1 calc R . . . .
C10 C 0.14968(12) 0.0154(3) -0.24665(12) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.14319(13) 0.0797(3) -0.33102(12) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.1701 0.2184 -0.3396 0.023 Uiso 1 1 calc R . . . .
C12 C 0.09863(13) -0.0558(3) -0.40041(13) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.0950 -0.0106 -0.4566 0.026 Uiso 1 1 calc R . . . .
C13 C 0.05809(14) -0.2622(3) -0.38888(13) 0.0259(5) Uani 1 1 d . . . . .
H13 H 0.0269 -0.3550 -0.4373 0.031 Uiso 1 1 calc R . . . .
C14 C 0.06375(14) -0.3288(3) -0.30794(13) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.0368 -0.4686 -0.3007 0.028 Uiso 1 1 calc R . . . .
C15 C 0.10887(12) -0.1933(3) -0.23511(12) 0.0182(4) Uani 1 1 d . . . . .
C16 C 0.11500(13) -0.2554(3) -0.15026(13) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.0873 -0.3928 -0.1416 0.024 Uiso 1 1 calc R . . . .
C17 C 0.15993(13) -0.1212(3) -0.08123(12) 0.0202(4) Uani 1 1 d . . . . .
H17 H 0.1633 -0.1661 -0.0251 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7949(19) . ?
S1 C2 1.7737(18) . ?
S2 C1 1.8142(19) . ?
S2 C8 1.7662(19) . ?
C2 C3 1.394(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.385(3) . ?
C8 C9 1.373(3) . ?
C8 C17 1.425(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.416(3) . ?
C10 C15 1.426(3) . ?
C11 C12 1.369(3) . ?
C12 C13 1.412(3) . ?
C13 C14 1.369(3) . ?
C14 C15 1.409(3) . ?
C15 C16 1.422(3) . ?
C16 C17 1.362(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 104.81(9) . . ?
C8 S2 C1 103.21(9) . . ?
S1 C1 S2 109.25(10) . . ?
C3 C2 S1 125.66(15) . . ?
C7 C2 S1 114.63(14) . . ?
C7 C2 C3 119.69(17) . . ?
C4 C3 C2 119.25(18) . . ?
C5 C4 C3 121.00(18) . . ?
C4 C5 C6 119.46(18) . . ?
C7 C6 C5 120.16(18) . . ?
C6 C7 C2 120.42(18) . . ?
C9 C8 S2 124.85(14) . . ?
C9 C8 C17 119.51(17) . . ?
C17 C8 S2 115.63(14) . . ?
C8 C9 C10 120.99(17) . . ?
C9 C10 C15 119.36(16) . . ?
C11 C10 C9 121.83(16) . . ?
C11 C10 C15 118.80(17) . . ?
C12 C11 C10 120.74(17) . . ?
C11 C12 C13 120.38(18) . . ?
C14 C13 C12 120.05(18) . . ?
C13 C14 C15 121.10(18) . . ?
C14 C15 C10 118.94(17) . . ?
C14 C15 C16 122.69(17) . . ?
C16 C15 C10 118.37(17) . . ?
C17 C16 C15 121.09(17) . . ?
C16 C17 C8 120.67(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 176.73(14) . . . . ?
S1 C2 C7 C6 -178.01(14) . . . . ?
S2 C8 C9 C10 -179.05(13) . . . . ?
S2 C8 C17 C16 179.27(14) . . . . ?
C1 S1 C2 C3 -1.24(18) . . . . ?
C1 S1 C2 C7 177.22(13) . . . . ?
C1 S2 C8 C9 -16.21(18) . . . . ?
C1 S2 C8 C17 165.31(13) . . . . ?
C2 S1 C1 S2 84.32(11) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C7 C2 C3 C4 -1.7(3) . . . . ?
C8 S2 C1 S1 173.57(9) . . . . ?
C8 C9 C10 C11 -179.75(17) . . . . ?
C8 C9 C10 C15 -0.3(3) . . . . ?
C9 C8 C17 C16 0.7(3) . . . . ?
C9 C10 C11 C12 179.46(17) . . . . ?
C9 C10 C15 C14 -179.33(16) . . . . ?
C9 C10 C15 C16 1.0(2) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C10 C15 C16 C17 -1.0(3) . . . . ?
C11 C10 C15 C14 0.2(2) . . . . ?
C11 C10 C15 C16 -179.44(16) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C10 -0.5(3) . . . . ?
C13 C14 C15 C16 179.14(18) . . . . ?
C14 C15 C16 C17 179.40(17) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C15 C16 C17 C8 0.1(3) . . . . ?
C17 C8 C9 C10 -0.6(3) . . . . ?


####################################################################### 
# 
# 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_mo_vipa_dk_15_3_p21
_database_code_depnum_ccdc_archive 'CCDC 2016506'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
2-{[(Phenylsulfanyl)methyl]sulfanyl}-1,3-benzoxazole
_chemical_name_common            ?
_chemical_formula_moiety         'C14 H11 N O S2'
_chemical_formula_sum            'C14 H11 N O S2'
_chemical_formula_weight         273.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      100.0
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

_cell_length_a                   9.5155(11)
_cell_length_b                   4.8412(4)
_cell_length_c                   13.9736(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.436(5)
_cell_angle_gamma                90
_cell_volume                     639.66(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6653
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.005
_cell_measurement_theta_min      2.466
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0491 before and 0.0412 after correction. 
The Ratio of minimum to maximum transmission is 0.9008. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.084
_diffrn_reflns_theta_min         2.466
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                3340
_reflns_number_total             3715
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0109P)²+0.3131P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33403(6) 0.21280(13) 0.27107(5) 0.01964(14) Uani 1 1 d . . . . .
S2 S 0.59719(6) 0.53177(13) 0.28068(4) 0.01857(14) Uani 1 1 d . . . . .
O1 O 0.80089(17) 0.8512(4) 0.23285(12) 0.0177(4) Uani 1 1 d . . . . .
N1 N 0.5966(2) 0.9072(5) 0.13452(14) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.4288(2) 0.4663(5) 0.20910(17) 0.0184(5) Uani 1 1 d . . . . .
H1A H 0.3732 0.6392 0.2008 0.022 Uiso 1 1 calc R . . . .
H1B H 0.4449 0.3968 0.1446 0.022 Uiso 1 1 calc R . . . .
C2 C 0.2686(3) 0.4227(5) 0.36102(18) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.1579(3) 0.6065(5) 0.33687(19) 0.0201(5) Uani 1 1 d . . . . .
H3 H 0.1174 0.6226 0.2718 0.024 Uiso 1 1 calc R . . . .
C4 C 0.1065(3) 0.7665(6) 0.4077(2) 0.0234(6) Uani 1 1 d . . . . .
H4 H 0.0313 0.8929 0.3911 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1651(3) 0.7416(6) 0.50315(19) 0.0250(6) Uani 1 1 d . . . . .
H5 H 0.1305 0.8514 0.5518 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2742(3) 0.5559(6) 0.52694(19) 0.0269(6) Uani 1 1 d . . . . .
H6 H 0.3137 0.5379 0.5921 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3262(3) 0.3963(6) 0.45657(19) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.4009 0.2691 0.4735 0.026 Uiso 1 1 calc R . . . .
C8 C 0.6620(3) 0.7814(5) 0.20800(17) 0.0163(5) Uani 1 1 d . . . . .
C9 C 0.7001(2) 1.0831(5) 0.10398(17) 0.0166(5) Uani 1 1 d . . . . .
C10 C 0.6930(3) 1.2745(5) 0.02961(18) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.6087 1.3019 -0.0125 0.023 Uiso 1 1 calc R . . . .
C11 C 0.8156(3) 1.4246(6) 0.01975(18) 0.0206(5) Uani 1 1 d . . . . .
H11 H 0.8145 1.5578 -0.0302 0.025 Uiso 1 1 calc R . . . .
C12 C 0.9401(3) 1.3846(6) 0.08142(19) 0.0213(5) Uani 1 1 d . . . . .
H12 H 1.0214 1.4908 0.0722 0.026 Uiso 1 1 calc R . . . .
C13 C 0.9476(2) 1.1927(6) 0.15595(18) 0.0202(5) Uani 1 1 d . . . . .
H13 H 1.0318 1.1627 0.1980 0.024 Uiso 1 1 calc R . . . .
C14 C 0.8251(2) 1.0496(6) 0.16460(16) 0.0168(5) 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
S1 C1 1.801(3) . ?
S1 C2 1.782(3) . ?
S2 C1 1.819(2) . ?
S2 C8 1.735(3) . ?
O1 C8 1.371(3) . ?
O1 C14 1.391(3) . ?
N1 C8 1.292(3) . ?
N1 C9 1.404(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.391(3) . ?
C3 C4 1.389(4) . ?
C4 C5 1.392(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.385(4) . ?
C9 C10 1.388(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.394(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.373(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 100.59(12) . . ?
C8 S2 C1 98.53(11) . . ?
C8 O1 C14 103.06(18) . . ?
C8 N1 C9 103.6(2) . . ?
S1 C1 S2 108.18(13) . . ?
C3 C2 S1 120.6(2) . . ?
C7 C2 S1 119.6(2) . . ?
C7 C2 C3 119.8(2) . . ?
C4 C3 C2 120.1(2) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C7 120.6(3) . . ?
C6 C7 C2 119.8(3) . . ?
O1 C8 S2 114.79(17) . . ?
N1 C8 S2 128.50(19) . . ?
N1 C8 O1 116.7(2) . . ?
C10 C9 N1 130.9(2) . . ?
C10 C9 C14 120.0(2) . . ?
C14 C9 N1 109.0(2) . . ?
C9 C10 C11 116.8(2) . . ?
C10 C11 C12 121.8(2) . . ?
C13 C12 C11 121.5(2) . . ?
C14 C13 C12 115.5(2) . . ?
C9 C14 O1 107.6(2) . . ?
C13 C14 O1 128.1(2) . . ?
C13 C14 C9 124.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 179.1(2) . . . . ?
S1 C2 C7 C6 -179.0(2) . . . . ?
N1 C9 C10 C11 178.1(2) . . . . ?
N1 C9 C14 O1 0.5(3) . . . . ?
N1 C9 C14 C13 -179.3(2) . . . . ?
C1 S1 C2 C3 73.6(2) . . . . ?
C1 S1 C2 C7 -108.3(2) . . . . ?
C1 S2 C8 O1 -170.29(17) . . . . ?
C1 S2 C8 N1 9.6(3) . . . . ?
C2 S1 C1 S2 78.34(14) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C8 S2 C1 S1 -178.58(13) . . . . ?
C8 O1 C14 C9 -0.3(2) . . . . ?
C8 O1 C14 C13 179.4(3) . . . . ?
C8 N1 C9 C10 -178.4(3) . . . . ?
C8 N1 C9 C14 -0.5(3) . . . . ?
C9 N1 C8 S2 -179.60(19) . . . . ?
C9 N1 C8 O1 0.3(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C9 C14 O1 178.7(2) . . . . ?
C10 C9 C14 C13 -1.0(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 O1 -178.6(2) . . . . ?
C12 C13 C14 C9 1.1(4) . . . . ?
C14 O1 C8 S2 179.89(16) . . . . ?
C14 O1 C8 N1 0.0(3) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?


####################################################################### 
# 
# 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_mo_vipa_dk_21_1_p21n
_database_code_depnum_ccdc_archive 'CCDC 2016507'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
" 1,1',1''-({[(Methylsulfanyl)methyl]sulfanyl}methanetriyl)tribenzene"
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H20 S2'
_chemical_formula_sum            'C21 H20 S2'
_chemical_formula_weight         336.49
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_diffrn_ambient_temperature      100.0
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.4219(5)
_cell_length_b                   7.1899(2)
_cell_length_c                   16.4782(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.3742(10)
_cell_angle_gamma                90
_cell_volume                     1711.87(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.954
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1399 before and 0.0553 after correction. 
The Ratio of minimum to maximum transmission is 0.8893. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32414
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.417
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2820
_reflns_number_total             3136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.069
_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)+(0.0270P)²+1.2512P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.89424(3) -0.63673(6) -0.04821(3) 0.02194(11) Uani 1 1 d . . . . .
S2 S -0.90423(2) -0.31638(5) -0.16394(2) 0.01547(10) Uani 1 1 d . . . . .
C1 C -0.96747(10) -0.5143(2) -0.15370(10) 0.0171(3) Uani 1 1 d . . . . .
H1A H -1.0243 -0.4712 -0.1529 0.020 Uiso 1 1 calc R . . . .
H1B H -0.9857 -0.5984 -0.2072 0.020 Uiso 1 1 calc R . . . .
C2 C -0.87584(11) -0.4605(2) 0.03666(10) 0.0216(3) Uani 1 1 d . . . . .
H2A H -0.8435 -0.5151 0.0985 0.032 Uiso 1 1 calc GR . . . .
H2B H -0.9357 -0.4109 0.0261 0.032 Uiso 1 1 calc GR . . . .
H2C H -0.8384 -0.3597 0.0315 0.032 Uiso 1 1 calc GR . . . .
C8 C -0.99208(10) -0.1851(2) -0.26531(10) 0.0136(3) Uani 1 1 d . . . . .
C9 C -1.05550(10) -0.0642(2) -0.24176(10) 0.0149(3) Uani 1 1 d . . . . .
C10 C -1.06566(11) -0.0873(2) -0.16337(11) 0.0189(3) Uani 1 1 d . . . . .
H10 H -1.0297 -0.1783 -0.1189 0.023 Uiso 1 1 calc R . . . .
C11 C -1.12791(11) 0.0215(2) -0.14928(12) 0.0240(4) Uani 1 1 d . . . . .
H11 H -1.1345 0.0032 -0.0956 0.029 Uiso 1 1 calc R . . . .
C12 C -1.18032(11) 0.1563(2) -0.21280(12) 0.0240(4) Uani 1 1 d . . . . .
H12 H -1.2239 0.2281 -0.2038 0.029 Uiso 1 1 calc R . . . .
C13 C -1.16838(11) 0.1854(2) -0.28985(11) 0.0213(3) Uani 1 1 d . . . . .
H13 H -1.2025 0.2801 -0.3329 0.026 Uiso 1 1 calc R . . . .
C14 C -1.10672(10) 0.0764(2) -0.30394(11) 0.0177(3) Uani 1 1 d . . . . .
H14 H -1.0990 0.0974 -0.3568 0.021 Uiso 1 1 calc R . . . .
C15 C -0.93023(10) -0.0558(2) -0.28754(10) 0.0147(3) Uani 1 1 d . . . . .
C16 C -0.87718(10) 0.0779(2) -0.22177(10) 0.0176(3) Uani 1 1 d . . . . .
H16 H -0.8796 0.0846 -0.1654 0.021 Uiso 1 1 calc R . . . .
C17 C -0.82113(10) 0.2008(2) -0.23772(11) 0.0220(4) Uani 1 1 d . . . . .
H17 H -0.7858 0.2910 -0.1925 0.026 Uiso 1 1 calc R . . . .
C18 C -0.81654(11) 0.1922(2) -0.31950(12) 0.0236(4) Uani 1 1 d . . . . .
H18 H -0.7779 0.2759 -0.3303 0.028 Uiso 1 1 calc R . . . .
C19 C -0.86858(11) 0.0611(2) -0.38522(11) 0.0217(4) Uani 1 1 d . . . . .
H19 H -0.8657 0.0547 -0.4414 0.026 Uiso 1 1 calc R . . . .
C20 C -0.92543(10) -0.0623(2) -0.36949(11) 0.0181(3) Uani 1 1 d . . . . .
H20 H -0.9611 -0.1514 -0.4153 0.022 Uiso 1 1 calc R . . . .
C21 C -1.04793(10) -0.3241(2) -0.34333(10) 0.0135(3) Uani 1 1 d . . . . .
C22 C -1.14411(10) -0.3194(2) -0.39335(10) 0.0175(3) Uani 1 1 d . . . . .
H22 H -1.1773 -0.2290 -0.3787 0.021 Uiso 1 1 calc R . . . .
C23 C -1.19248(11) -0.4455(2) -0.46460(11) 0.0216(4) Uani 1 1 d . . . . .
H23 H -1.2581 -0.4395 -0.4983 0.026 Uiso 1 1 calc R . . . .
C24 C -1.14553(11) -0.5794(2) -0.48646(10) 0.0217(4) Uani 1 1 d . . . . .
H24 H -1.1784 -0.6652 -0.5350 0.026 Uiso 1 1 calc R . . . .
C25 C -1.04967(11) -0.5865(2) -0.43646(10) 0.0192(3) Uani 1 1 d . . . . .
H25 H -1.0168 -0.6784 -0.4507 0.023 Uiso 1 1 calc R . . . .
C26 C -1.00145(10) -0.4609(2) -0.36589(10) 0.0161(3) Uani 1 1 d . . . . .
H26 H -0.9359 -0.4677 -0.3323 0.019 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.8044(15) . ?
S1 C2 1.8030(16) . ?
S2 C1 1.8162(16) . ?
S2 C8 1.8633(15) . ?
C8 C9 1.541(2) . ?
C8 C15 1.544(2) . ?
C8 C21 1.540(2) . ?
C9 C10 1.389(2) . ?
C9 C14 1.400(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.386(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.385(2) . ?
C15 C16 1.400(2) . ?
C15 C20 1.390(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.386(2) . ?
C18 C19 1.383(2) . ?
C19 C20 1.398(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.399(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.384(2) . ?
C24 C25 1.388(2) . ?
C25 C26 1.386(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C1 101.17(7) . . ?
C1 S2 C8 104.29(7) . . ?
S1 C1 S2 108.85(8) . . ?
C9 C8 S2 112.83(10) . . ?
C9 C8 C15 108.63(12) . . ?
C15 C8 S2 101.61(9) . . ?
C21 C8 S2 108.65(10) . . ?
C21 C8 C9 111.76(11) . . ?
C21 C8 C15 112.99(12) . . ?
C10 C9 C8 124.12(14) . . ?
C10 C9 C14 118.11(14) . . ?
C14 C9 C8 117.77(13) . . ?
C9 C10 C11 120.70(15) . . ?
C12 C11 C10 120.60(15) . . ?
C11 C12 C13 119.26(15) . . ?
C14 C13 C12 120.01(15) . . ?
C13 C14 C9 121.25(15) . . ?
C16 C15 C8 117.85(13) . . ?
C20 C15 C8 123.90(13) . . ?
C20 C15 C16 118.24(14) . . ?
C17 C16 C15 121.00(15) . . ?
C18 C17 C16 120.21(15) . . ?
C19 C18 C17 119.50(15) . . ?
C18 C19 C20 120.39(15) . . ?
C15 C20 C19 120.66(15) . . ?
C22 C21 C8 122.44(13) . . ?
C22 C21 C26 117.94(14) . . ?
C26 C21 C8 119.62(13) . . ?
C21 C22 C23 120.97(15) . . ?
C24 C23 C22 120.43(15) . . ?
C23 C24 C25 119.10(14) . . ?
C26 C25 C24 120.56(15) . . ?
C25 C26 C21 120.99(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C8 C9 C10 -17.43(18) . . . . ?
S2 C8 C9 C14 163.28(11) . . . . ?
S2 C8 C15 C16 -64.56(14) . . . . ?
S2 C8 C15 C20 116.64(14) . . . . ?
S2 C8 C21 C22 133.34(13) . . . . ?
S2 C8 C21 C26 -46.83(16) . . . . ?
C1 S2 C8 C9 79.56(11) . . . . ?
C1 S2 C8 C15 -164.30(9) . . . . ?
C1 S2 C8 C21 -44.95(11) . . . . ?
C2 S1 C1 S2 62.16(9) . . . . ?
C8 S2 C1 S1 -172.20(7) . . . . ?
C8 C9 C10 C11 -176.70(14) . . . . ?
C8 C9 C14 C13 177.04(14) . . . . ?
C8 C15 C16 C17 -178.95(13) . . . . ?
C8 C15 C20 C19 179.19(14) . . . . ?
C8 C21 C22 C23 178.94(14) . . . . ?
C8 C21 C26 C25 -179.22(13) . . . . ?
C9 C8 C15 C16 54.60(16) . . . . ?
C9 C8 C15 C20 -124.20(15) . . . . ?
C9 C8 C21 C22 8.19(19) . . . . ?
C9 C8 C21 C26 -171.98(13) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C9 C14 C13 -2.3(2) . . . . ?
C10 C11 C12 C13 -1.7(2) . . . . ?
C11 C12 C13 C14 2.0(2) . . . . ?
C12 C13 C14 C9 0.0(2) . . . . ?
C14 C9 C10 C11 2.6(2) . . . . ?
C15 C8 C9 C10 -129.30(15) . . . . ?
C15 C8 C9 C14 51.41(16) . . . . ?
C15 C8 C21 C22 -114.70(15) . . . . ?
C15 C8 C21 C26 65.13(17) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C15 C20 C19 0.4(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C15 -0.3(2) . . . . ?
C20 C15 C16 C17 -0.1(2) . . . . ?
C21 C8 C9 C10 105.36(16) . . . . ?
C21 C8 C9 C14 -73.93(16) . . . . ?
C21 C8 C15 C16 179.22(12) . . . . ?
C21 C8 C15 C20 0.4(2) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 -0.3(2) . . . . ?
C24 C25 C26 C21 0.0(2) . . . . ?
C26 C21 C22 C23 -0.9(2) . . . . ?

